1-[(2-fluoro-4-pyridinyl)methyl]-5-[3-[(2R)-2-[2-[[1-[(3-fluoro-4-pyridinyl)methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]pyrrolidin-1-yl]phenyl]-N-[4-[(2R)-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide

C48H42F2N10O2S2 — CID 162743661

IUPAC1-[(2-fluoro-4-pyridinyl)methyl]-5-[3-[(2R)-2-[2-[[1-[(3-fluoro-4-pyridinyl)methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]pyrrolidin-1-yl]phenyl]-N-[4-[(2R)-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide
SMILESO=C(Nc1nc([C@H]2CCCN2c2cccc(-c3ccc(C(=O)Nc4nc([C@H]5CCCN5c5ccccc5)cs4)n3Cc3ccnc(F)c3)c2)cs1)c1cccn1Cc1ccncc1F
InChIInChI=1S/C48H42F2N10O2S2/c49-36-26-51-19-18-33(36)28-57-21-5-14-42(57)45(61)55-47-54-38(30-63-47)41-13-7-23-59(41)35-11-4-8-32(25-35)39-15-16-43(60(39)27-31-17-20-52-44(50)24-31)46(62)56-48-53-37(29-64-48)40-12-6-22-58(40)34-9-2-1-3-10-34/h1-5,8-11,14-21,24-26,29-30,40-41H,6-7,12-13,22-23,27-28H2,(H,53,56,62)(H,54,55,61)/t40-,41-/m1/s1
InChIKeyGRWOPGHQFZHXMG-GYOJGHLZSA-N
MW893.06 g/mol
LogP10.22
Rot. Bonds13

About 1-[(2-fluoro-4-pyridinyl)methyl]-5-[3-[(2R)-2-[2-[[1-[(3-fluoro-4-pyridinyl)methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]pyrrolidin-1-yl]phenyl]-N-[4-[(2R)-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide

1-[(2-fluoro-4-pyridinyl)methyl]-5-[3-[(2R)-2-[2-[[1-[(3-fluoro-4-pyridinyl)methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]pyrrolidin-1-yl]phenyl]-N-[4-[(2R)-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide (PubChem CID 162743661) has the molecular formula C48H42F2N10O2S2 and a molecular weight of 893.06 g/mol. Its IUPAC name is 1-[(2-fluoro-4-pyridinyl)methyl]-5-[3-[(2R)-2-[2-[[1-[(3-fluoro-4-pyridinyl)methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]pyrrolidin-1-yl]phenyl]-N-[4-[(2R)-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide.

Molecular Properties

Compound Name1-[(2-fluoro-4-pyridinyl)methyl]-5-[3-[(2R)-2-[2-[[1-[(3-fluoro-4-pyridinyl)methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]pyrrolidin-1-yl]phenyl]-N-[4-[(2R)-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide
PubChem CID162743661
Molecular FormulaC48H42F2N10O2S2
Molecular Weight893.06 g/mol
Exact Mass892.29
IUPAC Name1-[(2-fluoro-4-pyridinyl)methyl]-5-[3-[(2R)-2-[2-[[1-[(3-fluoro-4-pyridinyl)methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]pyrrolidin-1-yl]phenyl]-N-[4-[(2R)-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide
SMILESO=C(Nc1nc([C@H]2CCCN2c2cccc(-c3ccc(C(=O)Nc4nc([C@H]5CCCN5c5ccccc5)cs4)n3Cc3ccnc(F)c3)c2)cs1)c1cccn1Cc1ccncc1F
InChIInChI=1S/C48H42F2N10O2S2/c49-36-26-51-19-18-33(36)28-57-21-5-14-42(57)45(61)55-47-54-38(30-63-47)41-13-7-23-59(41)35-11-4-8-32(25-35)39-15-16-43(60(39)27-31-17-20-52-44(50)24-31)46(62)56-48-53-37(29-64-48)40-12-6-22-58(40)34-9-2-1-3-10-34/h1-5,8-11,14-21,24-26,29-30,40-41H,6-7,12-13,22-23,27-28H2,(H,53,56,62)(H,54,55,61)/t40-,41-/m1/s1
InChIKeyGRWOPGHQFZHXMG-GYOJGHLZSA-N
XLogP10.22
TPSA126.10 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500893.06
LogP ≤ 510.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[(4-phenyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidin-1-yl]ethyl]pyridine-2-carboxamide
CID 137660783
N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-[(2R)-1-(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)pyrrolidin-2-yl]benzamide
CID 56597899
N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-[(2R)-1-(2-pyridin-4-yl-1,3-thiazole-4-carbonyl)pyrrolidin-2-yl]benzamide
CID 56598036
N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[(2R)-1-(2-pyridin-4-yl-1,3-thiazole-4-carbonyl)pyrrolidin-2-yl]benzamide
CID 88561485
N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[(2R)-1-(2-pyridin-4-yl-1,3-thiazole-4-carbonyl)pyrrolidin-2-yl]benzamide
CID 88561715
N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[(2R)-1-(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)pyrrolidin-2-yl]benzamide
CID 88591175
Preparation of Methyl 4-phenyl-1-((2-(piperidin-1-yl)thiazol-4-yl)methyl)-1H-pyrrole-2-carboxylate
CID 162680031
(2S,4R)-N-(5-benzyl-4-phenyl-1,3-thiazol-2-yl)-4-fluoro-1-(pyridine-2-carbonyl)pyrrolidine-2-carboxamide
CID 57513683
N-[4-[6-[6-[2-[(4-fluorobenzoyl)amino]-1,3-thiazol-4-yl]-3-pyridinyl]-2-pyridinyl]-1,3-thiazol-2-yl]quinoxaline-6-carboxamide
CID 129301562
1-(pyridin-4-ylmethyl)-N-[4-[(2R)-1-(2,4,6-trifluorophenyl)pyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide
CID 154694924
N-[4-[(2R,3R)-3-acetamido-1-(2,4-difluorophenyl)pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
CID 154695018
N-[4-[(E)-2-(5-fluoro-2-pyridinyl)ethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
CID 154695053

Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluoro-4-pyridinyl)methyl]-5-[3-[(2R)-2-[2-[[1-[(3-fluoro-4-pyridinyl)methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]pyrrolidin-1-yl]phenyl]-N-[4-[(2R)-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide?
The IUPAC name of 1-[(2-fluoro-4-pyridinyl)methyl]-5-[3-[(2R)-2-[2-[[1-[(3-fluoro-4-pyridinyl)methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]pyrrolidin-1-yl]phenyl]-N-[4-[(2R)-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide (CID 162743661) is 1-[(2-fluoro-4-pyridinyl)methyl]-5-[3-[(2R)-2-[2-[[1-[(3-fluoro-4-pyridinyl)methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]pyrrolidin-1-yl]phenyl]-N-[4-[(2R)-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide.
What is the SMILES notation for 1-[(2-fluoro-4-pyridinyl)methyl]-5-[3-[(2R)-2-[2-[[1-[(3-fluoro-4-pyridinyl)methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]pyrrolidin-1-yl]phenyl]-N-[4-[(2R)-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide?
The canonical SMILES for 1-[(2-fluoro-4-pyridinyl)methyl]-5-[3-[(2R)-2-[2-[[1-[(3-fluoro-4-pyridinyl)methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]pyrrolidin-1-yl]phenyl]-N-[4-[(2R)-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide is O=C(Nc1nc([C@H]2CCCN2c2cccc(-c3ccc(C(=O)Nc4nc([C@H]5CCCN5c5ccccc5)cs4)n3Cc3ccnc(F)c3)c2)cs1)c1cccn1Cc1ccncc1F.
What is the InChIKey of 1-[(2-fluoro-4-pyridinyl)methyl]-5-[3-[(2R)-2-[2-[[1-[(3-fluoro-4-pyridinyl)methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]pyrrolidin-1-yl]phenyl]-N-[4-[(2R)-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide?
The InChIKey is GRWOPGHQFZHXMG-GYOJGHLZSA-N. The full InChI is InChI=1S/C48H42F2N10O2S2/c49-36-26-51-19-18-33(36)28-57-21-5-14-42(57)45(61)55-47-54-38(30-63-47)41-13-7-23-59(41)35-11-4-8-32(25-35)39-15-16-43(60(39)27-31-17-20-52-44(50)24-31)46(62)56-48-53-37(29-64-48)40-12-6-22-58(40)34-9-2-1-3-10-34/h1-5,8-11,14-21,24-26,29-30,40-41H,6-7,12-13,22-23,27-28H2,(H,53,56,62)(H,54,55,61)/t40-,41-/m1/s1.
What are the key properties of 1-[(2-fluoro-4-pyridinyl)methyl]-5-[3-[(2R)-2-[2-[[1-[(3-fluoro-4-pyridinyl)methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]pyrrolidin-1-yl]phenyl]-N-[4-[(2R)-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide?
1-[(2-fluoro-4-pyridinyl)methyl]-5-[3-[(2R)-2-[2-[[1-[(3-fluoro-4-pyridinyl)methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]pyrrolidin-1-yl]phenyl]-N-[4-[(2R)-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide has a molecular weight of 893.06 g/mol, XLogP of 10.22, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluoro-4-pyridinyl)methyl]-5-[3-[(2R)-2-[2-[[1-[(3-fluoro-4-pyridinyl)methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]pyrrolidin-1-yl]phenyl]-N-[4-[(2R)-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide is sourced from PubChem (CID 162743661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).