4-bromo-5-cyclopropyl-2-methylbenzaldehyde;N-[3-[4-cyano-5-[(E)-2-(2-cyclopropyl-4-formyl-5-methylphenyl)ethenyl]-3-pyridinyl]-2-methylphenyl]-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carboxamide;N-[3-(2-cyano-3-ethenylphenyl)-2-methylphenyl]-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carboxamide;N-[3-(3-cyano-2-ethenyl-4-pyridinyl)-2-methylphenyl]-5-formylpyridine-2-carboxamide;1-[[4-[(E)-2-[4-cyano-5-[3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-3-pyridinyl]ethenyl]-5-cyclopropyl-2-methylphenyl]methyl]pyrrolidine-3-carboxylic acid;(3R)-pyrrolidin-3-ol

C143H141BrN20O13 — CID 163518269

IUPAC4-bromo-5-cyclopropyl-2-methylbenzaldehyde;N-[3-[4-cyano-5-[(E)-2-(2-cyclopropyl-4-formyl-5-methylphenyl)ethenyl]-3-pyridinyl]-2-methylphenyl]-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carboxamide;N-[3-(2-cyano-3-ethenylphenyl)-2-methylphenyl]-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carboxamide;N-[3-(3-cyano-2-ethenyl-4-pyridinyl)-2-methylphenyl]-5-formylpyridine-2-carboxamide;1-[[4-[(E)-2-[4-cyano-5-[3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-3-pyridinyl]ethenyl]-5-cyclopropyl-2-methylphenyl]methyl]pyrrolidine-3-carboxylic acid;(3R)-pyrrolidin-3-ol
SMILESC=Cc1cccc(-c2cccc(NC(=O)c3ccc(CN4CC[C@@H](O)C4)cn3)c2C)c1C#N.C=Cc1nccc(-c2cccc(NC(=O)c3ccc(C=O)cn3)c2C)c1C#N.Cc1cc(/C=C/c2cncc(-c3cccc(NC(=O)c4ccc(CN5CC[C@@H](O)C5)cn4)c3C)c2C#N)c(C2CC2)cc1C=O.Cc1cc(/C=C/c2cncc(-c3cccc(NC(=O)c4ccc(CN5CC[C@@H](O)C5)cn4)c3C)c2C#N)c(C2CC2)cc1CN1CCC(C(=O)O)C1.Cc1cc(Br)c(C2CC2)cc1C=O.O[C@@H]1CCNC1
InChIInChI=1S/C42H44N6O4.C37H35N5O3.C27H26N4O2.C22H16N4O2.C11H11BrO.C4H9NO/c1-26-16-30(36(29-7-8-29)17-33(26)24-48-14-12-32(23-48)42(51)52)9-10-31-20-44-21-38(37(31)18-43)35-4-3-5-39(27(35)2)46-41(50)40-11-6-28(19-45-40)22-47-15-13-34(49)25-47;1-23-14-27(32(26-7-8-26)15-29(23)22-43)9-10-28-18-39-19-34(33(28)16-38)31-4-3-5-35(24(31)2)41-37(45)36-11-6-25(17-40-36)20-42-13-12-30(44)21-42;1-3-20-6-4-8-23(24(20)14-28)22-7-5-9-25(18(22)2)30-27(33)26-11-10-19(15-29-26)16-31-13-12-21(32)17-31;1-3-19-18(11-23)17(9-10-24-19)16-5-4-6-20(14(16)2)26-22(28)21-8-7-15(13-27)12-25-21;1-7-4-11(12)10(8-2-3-8)5-9(7)6-13;6-4-1-2-5-3-4/h3-6,9-11,16-17,19-21,29,32,34,49H,7-8,12-15,22-25H2,1-2H3,(H,46,50)(H,51,52);3-6,9-11,14-15,17-19,22,26,30,44H,7-8,12-13,20-21H2,1-2H3,(H,41,45);3-11,15,21,32H,1,12-13,16-17H2,2H3,(H,30,33);3-10,12-13H,1H2,2H3,(H,26,28);4-6,8H,2-3H2,1H3;4-6H,1-3H2/b2*10-9+;;;;/t32?,34-;30-;21-;;;4-/m111..1/s1
InChIKeyDIPRBGVFZOCWFE-WAHZCBRYSA-N
MW2427.73 g/mol
LogP23.93
Rot. Bonds33

About 4-bromo-5-cyclopropyl-2-methylbenzaldehyde;N-[3-[4-cyano-5-[(E)-2-(2-cyclopropyl-4-formyl-5-methylphenyl)ethenyl]-3-pyridinyl]-2-methylphenyl]-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carboxamide;N-[3-(2-cyano-3-ethenylphenyl)-2-methylphenyl]-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carboxamide;N-[3-(3-cyano-2-ethenyl-4-pyridinyl)-2-methylphenyl]-5-formylpyridine-2-carboxamide;1-[[4-[(E)-2-[4-cyano-5-[3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-3-pyridinyl]ethenyl]-5-cyclopropyl-2-methylphenyl]methyl]pyrrolidine-3-carboxylic acid;(3R)-pyrrolidin-3-ol

4-bromo-5-cyclopropyl-2-methylbenzaldehyde;N-[3-[4-cyano-5-[(E)-2-(2-cyclopropyl-4-formyl-5-methylphenyl)ethenyl]-3-pyridinyl]-2-methylphenyl]-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carboxamide;N-[3-(2-cyano-3-ethenylphenyl)-2-methylphenyl]-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carboxamide;N-[3-(3-cyano-2-ethenyl-4-pyridinyl)-2-methylphenyl]-5-formylpyridine-2-carboxamide;1-[[4-[(E)-2-[4-cyano-5-[3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-3-pyridinyl]ethenyl]-5-cyclopropyl-2-methylphenyl]methyl]pyrrolidine-3-carboxylic acid;(3R)-pyrrolidin-3-ol (PubChem CID 163518269) has the molecular formula C143H141BrN20O13 and a molecular weight of 2427.73 g/mol. Its IUPAC name is 4-bromo-5-cyclopropyl-2-methylbenzaldehyde;N-[3-[4-cyano-5-[(E)-2-(2-cyclopropyl-4-formyl-5-methylphenyl)ethenyl]-3-pyridinyl]-2-methylphenyl]-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carboxamide;N-[3-(2-cyano-3-ethenylphenyl)-2-methylphenyl]-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carboxamide;N-[3-(3-cyano-2-ethenyl-4-pyridinyl)-2-methylphenyl]-5-formylpyridine-2-carboxamide;1-[[4-[(E)-2-[4-cyano-5-[3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-3-pyridinyl]ethenyl]-5-cyclopropyl-2-methylphenyl]methyl]pyrrolidine-3-carboxylic acid;(3R)-pyrrolidin-3-ol.

Molecular Properties

Compound Name4-bromo-5-cyclopropyl-2-methylbenzaldehyde;N-[3-[4-cyano-5-[(E)-2-(2-cyclopropyl-4-formyl-5-methylphenyl)ethenyl]-3-pyridinyl]-2-methylphenyl]-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carboxamide;N-[3-(2-cyano-3-ethenylphenyl)-2-methylphenyl]-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carboxamide;N-[3-(3-cyano-2-ethenyl-4-pyridinyl)-2-methylphenyl]-5-formylpyridine-2-carboxamide;1-[[4-[(E)-2-[4-cyano-5-[3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-3-pyridinyl]ethenyl]-5-cyclopropyl-2-methylphenyl]methyl]pyrrolidine-3-carboxylic acid;(3R)-pyrrolidin-3-ol
PubChem CID163518269
Molecular FormulaC143H141BrN20O13
Molecular Weight2427.73 g/mol
Exact Mass2425.02
IUPAC Name4-bromo-5-cyclopropyl-2-methylbenzaldehyde;N-[3-[4-cyano-5-[(E)-2-(2-cyclopropyl-4-formyl-5-methylphenyl)ethenyl]-3-pyridinyl]-2-methylphenyl]-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carboxamide;N-[3-(2-cyano-3-ethenylphenyl)-2-methylphenyl]-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carboxamide;N-[3-(3-cyano-2-ethenyl-4-pyridinyl)-2-methylphenyl]-5-formylpyridine-2-carboxamide;1-[[4-[(E)-2-[4-cyano-5-[3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-3-pyridinyl]ethenyl]-5-cyclopropyl-2-methylphenyl]methyl]pyrrolidine-3-carboxylic acid;(3R)-pyrrolidin-3-ol
SMILESC=Cc1cccc(-c2cccc(NC(=O)c3ccc(CN4CC[C@@H](O)C4)cn3)c2C)c1C#N.C=Cc1nccc(-c2cccc(NC(=O)c3ccc(C=O)cn3)c2C)c1C#N.Cc1cc(/C=C/c2cncc(-c3cccc(NC(=O)c4ccc(CN5CC[C@@H](O)C5)cn4)c3C)c2C#N)c(C2CC2)cc1C=O.Cc1cc(/C=C/c2cncc(-c3cccc(NC(=O)c4ccc(CN5CC[C@@H](O)C5)cn4)c3C)c2C#N)c(C2CC2)cc1CN1CCC(C(=O)O)C1.Cc1cc(Br)c(C2CC2)cc1C=O.O[C@@H]1CCNC1
InChIInChI=1S/C42H44N6O4.C37H35N5O3.C27H26N4O2.C22H16N4O2.C11H11BrO.C4H9NO/c1-26-16-30(36(29-7-8-29)17-33(26)24-48-14-12-32(23-48)42(51)52)9-10-31-20-44-21-38(37(31)18-43)35-4-3-5-39(27(35)2)46-41(50)40-11-6-28(19-45-40)22-47-15-13-34(49)25-47;1-23-14-27(32(26-7-8-26)15-29(23)22-43)9-10-28-18-39-19-34(33(28)16-38)31-4-3-5-35(24(31)2)41-37(45)36-11-6-25(17-40-36)20-42-13-12-30(44)21-42;1-3-20-6-4-8-23(24(20)14-28)22-7-5-9-25(18(22)2)30-27(33)26-11-10-19(15-29-26)16-31-13-12-21(32)17-31;1-3-19-18(11-23)17(9-10-24-19)16-5-4-6-20(14(16)2)26-22(28)21-8-7-15(13-27)12-25-21;1-7-4-11(12)10(8-2-3-8)5-9(7)6-13;6-4-1-2-5-3-4/h3-6,9-11,16-17,19-21,29,32,34,49H,7-8,12-15,22-25H2,1-2H3,(H,46,50)(H,51,52);3-6,9-11,14-15,17-19,22,26,30,44H,7-8,12-13,20-21H2,1-2H3,(H,41,45);3-11,15,21,32H,1,12-13,16-17H2,2H3,(H,30,33);3-10,12-13H,1H2,2H3,(H,26,28);4-6,8H,2-3H2,1H3;4-6H,1-3H2/b2*10-9+;;;;/t32?,34-;30-;21-;;;4-/m111..1/s1
InChIKeyDIPRBGVFZOCWFE-WAHZCBRYSA-N
XLogP23.93
TPSA496.21 Ų
H-Bond Donors10
H-Bond Acceptors28
Rotatable Bonds33
Heavy Atoms177
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002427.73
LogP ≤ 523.93
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 4-bromo-5-cyclopropyl-2-methylbenzaldehyde;N-[3-[4-cyano-5-[(E)-2-(2-cyclopropyl-4-formyl-5-methylphenyl)ethenyl]-3-pyridinyl]-2-methylphenyl]-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carboxamide;N-[3-(2-cyano-3-ethenylphenyl)-2-methylphenyl]-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carboxamide;N-[3-(3-cyano-2-ethenyl-4-pyridinyl)-2-methylphenyl]-5-formylpyridine-2-carboxamide;1-[[4-[(E)-2-[4-cyano-5-[3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-3-pyridinyl]ethenyl]-5-cyclopropyl-2-methylphenyl]methyl]pyrrolidine-3-carboxylic acid;(3R)-pyrrolidin-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-[2-[(E)-2-[2-chloro-5-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]ethenyl]-3-cyano-4-pyridinyl]-2-methylphenyl]-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carboxamide
CID 166891863
N-[3-(2-cyano-3-ethenylphenyl)-2-methylphenyl]-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carboxamide
CID 162496568
(3R)-1-[[4-[(E)-2-[2-cyano-3-[3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]phenyl]ethenyl]-2,5-dimethylphenyl]methyl]pyrrolidine-3-carboxylic acid
CID 163410745
(3R)-1-[[4-[(E)-2-[2-fluoro-3-[2-fluoro-3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]phenyl]phenyl]ethenyl]-2-methoxy-5-methylphenyl]methyl]pyrrolidine-3-carboxylic acid
CID 163459313
[(3R)-1-[[7-chloro-6-[(E)-2-[3-cyano-4-[3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-pyridinyl]ethenyl]-1,3-benzoxazol-2-yl]methyl]pyrrolidin-3-yl] formate
CID 162496580
1-[[6-[[3-[2-chloro-3-[[5-[(3-hydroxypyrrolidin-1-yl)methyl]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]piperidine-4-carboxylic acid
CID 135146332
(3R)-1-[[4-[(E)-2-[3-[2-chloro-3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]phenyl]-2-fluorophenyl]ethenyl]-2-methoxy-5-methylphenyl]methyl]pyrrolidine-3-carboxylic acid
CID 163979519
(3R)-1-[[7-chloro-2-[3-[3-cyano-2-[(E)-2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-methyl-2-(trifluoromethyl)phenyl]ethenyl]-4-pyridinyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
CID 163708997
1-[[5-chloro-4-[(E)-2-[3-cyano-4-[3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-pyridinyl]ethenyl]-2-methylphenyl]methyl]piperidine-2-carboxylic acid
CID 175105686
4-cyclopropyl-5-[(3-hydroxypyrrolidin-1-yl)methyl]-N-[2-methyl-3-[2-methyl-3-(methylamino)phenyl]phenyl]pyridine-2-carboxamide
CID 167074675
(3S)-1-[[6-[[3-[3-[[5-[[(3S)-3-formylpyrrolidin-1-yl]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid
CID 155393510
(3R)-1-[[8-[[3-[2-chloro-3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]methyl]-1,7-naphthyridin-3-yl]methyl]pyrrolidine-3-carboxylic acid
CID 157356815

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-cyclopropyl-2-methylbenzaldehyde;N-[3-[4-cyano-5-[(E)-2-(2-cyclopropyl-4-formyl-5-methylphenyl)ethenyl]-3-pyridinyl]-2-methylphenyl]-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carboxamide;N-[3-(2-cyano-3-ethenylphenyl)-2-methylphenyl]-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carboxamide;N-[3-(3-cyano-2-ethenyl-4-pyridinyl)-2-methylphenyl]-5-formylpyridine-2-carboxamide;1-[[4-[(E)-2-[4-cyano-5-[3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-3-pyridinyl]ethenyl]-5-cyclopropyl-2-methylphenyl]methyl]pyrrolidine-3-carboxylic acid;(3R)-pyrrolidin-3-ol?
The IUPAC name of 4-bromo-5-cyclopropyl-2-methylbenzaldehyde;N-[3-[4-cyano-5-[(E)-2-(2-cyclopropyl-4-formyl-5-methylphenyl)ethenyl]-3-pyridinyl]-2-methylphenyl]-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carboxamide;N-[3-(2-cyano-3-ethenylphenyl)-2-methylphenyl]-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carboxamide;N-[3-(3-cyano-2-ethenyl-4-pyridinyl)-2-methylphenyl]-5-formylpyridine-2-carboxamide;1-[[4-[(E)-2-[4-cyano-5-[3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-3-pyridinyl]ethenyl]-5-cyclopropyl-2-methylphenyl]methyl]pyrrolidine-3-carboxylic acid;(3R)-pyrrolidin-3-ol (CID 163518269) is 4-bromo-5-cyclopropyl-2-methylbenzaldehyde;N-[3-[4-cyano-5-[(E)-2-(2-cyclopropyl-4-formyl-5-methylphenyl)ethenyl]-3-pyridinyl]-2-methylphenyl]-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carboxamide;N-[3-(2-cyano-3-ethenylphenyl)-2-methylphenyl]-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carboxamide;N-[3-(3-cyano-2-ethenyl-4-pyridinyl)-2-methylphenyl]-5-formylpyridine-2-carboxamide;1-[[4-[(E)-2-[4-cyano-5-[3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-3-pyridinyl]ethenyl]-5-cyclopropyl-2-methylphenyl]methyl]pyrrolidine-3-carboxylic acid;(3R)-pyrrolidin-3-ol.
What is the SMILES notation for 4-bromo-5-cyclopropyl-2-methylbenzaldehyde;N-[3-[4-cyano-5-[(E)-2-(2-cyclopropyl-4-formyl-5-methylphenyl)ethenyl]-3-pyridinyl]-2-methylphenyl]-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carboxamide;N-[3-(2-cyano-3-ethenylphenyl)-2-methylphenyl]-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carboxamide;N-[3-(3-cyano-2-ethenyl-4-pyridinyl)-2-methylphenyl]-5-formylpyridine-2-carboxamide;1-[[4-[(E)-2-[4-cyano-5-[3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-3-pyridinyl]ethenyl]-5-cyclopropyl-2-methylphenyl]methyl]pyrrolidine-3-carboxylic acid;(3R)-pyrrolidin-3-ol?
The canonical SMILES for 4-bromo-5-cyclopropyl-2-methylbenzaldehyde;N-[3-[4-cyano-5-[(E)-2-(2-cyclopropyl-4-formyl-5-methylphenyl)ethenyl]-3-pyridinyl]-2-methylphenyl]-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carboxamide;N-[3-(2-cyano-3-ethenylphenyl)-2-methylphenyl]-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carboxamide;N-[3-(3-cyano-2-ethenyl-4-pyridinyl)-2-methylphenyl]-5-formylpyridine-2-carboxamide;1-[[4-[(E)-2-[4-cyano-5-[3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-3-pyridinyl]ethenyl]-5-cyclopropyl-2-methylphenyl]methyl]pyrrolidine-3-carboxylic acid;(3R)-pyrrolidin-3-ol is C=Cc1cccc(-c2cccc(NC(=O)c3ccc(CN4CC[C@@H](O)C4)cn3)c2C)c1C#N.C=Cc1nccc(-c2cccc(NC(=O)c3ccc(C=O)cn3)c2C)c1C#N.Cc1cc(/C=C/c2cncc(-c3cccc(NC(=O)c4ccc(CN5CC[C@@H](O)C5)cn4)c3C)c2C#N)c(C2CC2)cc1C=O.Cc1cc(/C=C/c2cncc(-c3cccc(NC(=O)c4ccc(CN5CC[C@@H](O)C5)cn4)c3C)c2C#N)c(C2CC2)cc1CN1CCC(C(=O)O)C1.Cc1cc(Br)c(C2CC2)cc1C=O.O[C@@H]1CCNC1.
What is the InChIKey of 4-bromo-5-cyclopropyl-2-methylbenzaldehyde;N-[3-[4-cyano-5-[(E)-2-(2-cyclopropyl-4-formyl-5-methylphenyl)ethenyl]-3-pyridinyl]-2-methylphenyl]-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carboxamide;N-[3-(2-cyano-3-ethenylphenyl)-2-methylphenyl]-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carboxamide;N-[3-(3-cyano-2-ethenyl-4-pyridinyl)-2-methylphenyl]-5-formylpyridine-2-carboxamide;1-[[4-[(E)-2-[4-cyano-5-[3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-3-pyridinyl]ethenyl]-5-cyclopropyl-2-methylphenyl]methyl]pyrrolidine-3-carboxylic acid;(3R)-pyrrolidin-3-ol?
The InChIKey is DIPRBGVFZOCWFE-WAHZCBRYSA-N. The full InChI is InChI=1S/C42H44N6O4.C37H35N5O3.C27H26N4O2.C22H16N4O2.C11H11BrO.C4H9NO/c1-26-16-30(36(29-7-8-29)17-33(26)24-48-14-12-32(23-48)42(51)52)9-10-31-20-44-21-38(37(31)18-43)35-4-3-5-39(27(35)2)46-41(50)40-11-6-28(19-45-40)22-47-15-13-34(49)25-47;1-23-14-27(32(26-7-8-26)15-29(23)22-43)9-10-28-18-39-19-34(33(28)16-38)31-4-3-5-35(24(31)2)41-37(45)36-11-6-25(17-40-36)20-42-13-12-30(44)21-42;1-3-20-6-4-8-23(24(20)14-28)22-7-5-9-25(18(22)2)30-27(33)26-11-10-19(15-29-26)16-31-13-12-21(32)17-31;1-3-19-18(11-23)17(9-10-24-19)16-5-4-6-20(14(16)2)26-22(28)21-8-7-15(13-27)12-25-21;1-7-4-11(12)10(8-2-3-8)5-9(7)6-13;6-4-1-2-5-3-4/h3-6,9-11,16-17,19-21,29,32,34,49H,7-8,12-15,22-25H2,1-2H3,(H,46,50)(H,51,52);3-6,9-11,14-15,17-19,22,26,30,44H,7-8,12-13,20-21H2,1-2H3,(H,41,45);3-11,15,21,32H,1,12-13,16-17H2,2H3,(H,30,33);3-10,12-13H,1H2,2H3,(H,26,28);4-6,8H,2-3H2,1H3;4-6H,1-3H2/b2*10-9+;;;;/t32?,34-;30-;21-;;;4-/m111..1/s1.
What are the key properties of 4-bromo-5-cyclopropyl-2-methylbenzaldehyde;N-[3-[4-cyano-5-[(E)-2-(2-cyclopropyl-4-formyl-5-methylphenyl)ethenyl]-3-pyridinyl]-2-methylphenyl]-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carboxamide;N-[3-(2-cyano-3-ethenylphenyl)-2-methylphenyl]-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carboxamide;N-[3-(3-cyano-2-ethenyl-4-pyridinyl)-2-methylphenyl]-5-formylpyridine-2-carboxamide;1-[[4-[(E)-2-[4-cyano-5-[3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-3-pyridinyl]ethenyl]-5-cyclopropyl-2-methylphenyl]methyl]pyrrolidine-3-carboxylic acid;(3R)-pyrrolidin-3-ol?
4-bromo-5-cyclopropyl-2-methylbenzaldehyde;N-[3-[4-cyano-5-[(E)-2-(2-cyclopropyl-4-formyl-5-methylphenyl)ethenyl]-3-pyridinyl]-2-methylphenyl]-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carboxamide;N-[3-(2-cyano-3-ethenylphenyl)-2-methylphenyl]-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carboxamide;N-[3-(3-cyano-2-ethenyl-4-pyridinyl)-2-methylphenyl]-5-formylpyridine-2-carboxamide;1-[[4-[(E)-2-[4-cyano-5-[3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-3-pyridinyl]ethenyl]-5-cyclopropyl-2-methylphenyl]methyl]pyrrolidine-3-carboxylic acid;(3R)-pyrrolidin-3-ol has a molecular weight of 2427.73 g/mol, XLogP of 23.93, 33 rotatable bonds, 10 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-cyclopropyl-2-methylbenzaldehyde;N-[3-[4-cyano-5-[(E)-2-(2-cyclopropyl-4-formyl-5-methylphenyl)ethenyl]-3-pyridinyl]-2-methylphenyl]-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carboxamide;N-[3-(2-cyano-3-ethenylphenyl)-2-methylphenyl]-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carboxamide;N-[3-(3-cyano-2-ethenyl-4-pyridinyl)-2-methylphenyl]-5-formylpyridine-2-carboxamide;1-[[4-[(E)-2-[4-cyano-5-[3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-3-pyridinyl]ethenyl]-5-cyclopropyl-2-methylphenyl]methyl]pyrrolidine-3-carboxylic acid;(3R)-pyrrolidin-3-ol is sourced from PubChem (CID 163518269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).