N-[[3-[2-[2-amino-5-[(2E,4E,6S)-2,6-dimethyl-1-piperidin-1-ylocta-2,4,7-trien-4-yl]pyridine-3-carboximidoyl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide

C36H42FN7O2S — CID 145247310

IUPACN-[[3-[2-[2-amino-5-[(2E,4E,6S)-2,6-dimethyl-1-piperidin-1-ylocta-2,4,7-trien-4-yl]pyridine-3-carboximidoyl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide
SMILES[H]/N=C(/c1cc2c(-c3cc(F)cc(CNS(C)(=O)=O)c3)cncc2[nH]1)c1cc(C(/C=C(\C)CN2CCCCC2)=C/[C@@H](C)C=C)cnc1N
InChIInChI=1S/C36H42FN7O2S/c1-5-23(2)11-26(12-24(3)22-44-9-7-6-8-10-44)28-16-31(36(39)41-19-28)35(38)33-17-30-32(20-40-21-34(30)43-33)27-13-25(14-29(37)15-27)18-42-47(4,45)46/h5,11-17,19-21,23,38,42-43H,1,6-10,18,22H2,2-4H3,(H2,39,41)/b24-12+,26-11+,38-35+/t23-/m0/s1
InChIKeyGWSHPZHJGDWCER-GRHOJXFKSA-N
MW655.84 g/mol
LogP6.45
Rot. Bonds12

About N-[[3-[2-[2-amino-5-[(2E,4E,6S)-2,6-dimethyl-1-piperidin-1-ylocta-2,4,7-trien-4-yl]pyridine-3-carboximidoyl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide

N-[[3-[2-[2-amino-5-[(2E,4E,6S)-2,6-dimethyl-1-piperidin-1-ylocta-2,4,7-trien-4-yl]pyridine-3-carboximidoyl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide (PubChem CID 145247310) has the molecular formula C36H42FN7O2S and a molecular weight of 655.84 g/mol. Its IUPAC name is N-[[3-[2-[2-amino-5-[(2E,4E,6S)-2,6-dimethyl-1-piperidin-1-ylocta-2,4,7-trien-4-yl]pyridine-3-carboximidoyl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[3-[2-[2-amino-5-[(2E,4E,6S)-2,6-dimethyl-1-piperidin-1-ylocta-2,4,7-trien-4-yl]pyridine-3-carboximidoyl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide
PubChem CID145247310
Molecular FormulaC36H42FN7O2S
Molecular Weight655.84 g/mol
Exact Mass655.31
IUPAC NameN-[[3-[2-[2-amino-5-[(2E,4E,6S)-2,6-dimethyl-1-piperidin-1-ylocta-2,4,7-trien-4-yl]pyridine-3-carboximidoyl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide
SMILES[H]/N=C(/c1cc2c(-c3cc(F)cc(CNS(C)(=O)=O)c3)cncc2[nH]1)c1cc(C(/C=C(\C)CN2CCCCC2)=C/[C@@H](C)C=C)cnc1N
InChIInChI=1S/C36H42FN7O2S/c1-5-23(2)11-26(12-24(3)22-44-9-7-6-8-10-44)28-16-31(36(39)41-19-28)35(38)33-17-30-32(20-40-21-34(30)43-33)27-13-25(14-29(37)15-27)18-42-47(4,45)46/h5,11-17,19-21,23,38,42-43H,1,6-10,18,22H2,2-4H3,(H2,39,41)/b24-12+,26-11+,38-35+/t23-/m0/s1
InChIKeyGWSHPZHJGDWCER-GRHOJXFKSA-N
XLogP6.45
TPSA140.85 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.84
LogP ≤ 56.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze N-[[3-[2-[2-amino-5-[(2E,4E,6S)-2,6-dimethyl-1-piperidin-1-ylocta-2,4,7-trien-4-yl]pyridine-3-carboximidoyl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide with MolForge

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Related Compounds

5-[(1E,3E)-5-(3,3-difluoropyrrolidin-1-yl)-1-(ethenylamino)-4-methylpenta-1,3-dien-2-yl]-3-(4-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridine-2-carboximidoyl)pyridin-2-amine
CID 162598481
N-[[3-[2-[5-[(3E,5E)-7-(3,3-difluoropyrrolidin-1-yl)-6-methylhepta-1,3,5-trien-4-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenyl]methyl]methanesulfonamide
CID 145245498
3-[4-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine-2-carboximidoyl]-5-[(2E,4E)-5-(4-methylpent-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]pyridin-2-amine
CID 145250531
N-[[3-fluoro-5-[2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]methyl]methanesulfonamide
CID 137111197
N-[[3-fluoro-5-[2-(5-pyridin-4-yl-1H-pyrazolo[3,4-c]pyridin-3-yl)-1H-pyrrolo[2,3-c]pyridin-4-yl]phenyl]methyl]methanesulfonamide
CID 137311319
3-(4,5-dimethyl-1H-imidazole-2-carboximidoyl)-5-isoquinolin-4-ylpyridin-2-amine;1-[(2E)-2-methylpenta-2,4-dienyl]pyrrolidine
CID 143359519
N-[[3-[2-[5-(2,3-dimethylimidazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide
CID 137033380
N-[[3-[2-[5-[5-(azetidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluorophenyl]methyl]methanesulfonamide;N-[[3-fluoro-5-[2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]phenyl]methyl]methanesulfonamide;N-[[3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]phenyl]methyl]methanesulfonamide
CID 159890565
(3E,5E)-2-[4-[3-fluoro-5-(methylaminomethyl)phenyl]-1H-indole-2-carboximidoyl]-6-[5-(3-pyrrolidin-1-ylpropyl)-3-pyridinyl]hepta-1,3,5-trien-3-amine
CID 145249927
N-[[3-fluoro-5-[2-[5-(1-methylpyrazol-4-yl)-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]phenyl]methyl]methanesulfonamide
CID 137112510
N-[[3-[2-[5-[5-(dimethylamino)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide
CID 137112853
(3E,5E)-N-(1-cyclohexylethenyl)-5-[3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine
CID 145252768

Frequently Asked Questions

What is the IUPAC name of N-[[3-[2-[2-amino-5-[(2E,4E,6S)-2,6-dimethyl-1-piperidin-1-ylocta-2,4,7-trien-4-yl]pyridine-3-carboximidoyl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide?
The IUPAC name of N-[[3-[2-[2-amino-5-[(2E,4E,6S)-2,6-dimethyl-1-piperidin-1-ylocta-2,4,7-trien-4-yl]pyridine-3-carboximidoyl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide (CID 145247310) is N-[[3-[2-[2-amino-5-[(2E,4E,6S)-2,6-dimethyl-1-piperidin-1-ylocta-2,4,7-trien-4-yl]pyridine-3-carboximidoyl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[3-[2-[2-amino-5-[(2E,4E,6S)-2,6-dimethyl-1-piperidin-1-ylocta-2,4,7-trien-4-yl]pyridine-3-carboximidoyl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide?
The canonical SMILES for N-[[3-[2-[2-amino-5-[(2E,4E,6S)-2,6-dimethyl-1-piperidin-1-ylocta-2,4,7-trien-4-yl]pyridine-3-carboximidoyl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide is [H]/N=C(/c1cc2c(-c3cc(F)cc(CNS(C)(=O)=O)c3)cncc2[nH]1)c1cc(C(/C=C(\C)CN2CCCCC2)=C/[C@@H](C)C=C)cnc1N.
What is the InChIKey of N-[[3-[2-[2-amino-5-[(2E,4E,6S)-2,6-dimethyl-1-piperidin-1-ylocta-2,4,7-trien-4-yl]pyridine-3-carboximidoyl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide?
The InChIKey is GWSHPZHJGDWCER-GRHOJXFKSA-N. The full InChI is InChI=1S/C36H42FN7O2S/c1-5-23(2)11-26(12-24(3)22-44-9-7-6-8-10-44)28-16-31(36(39)41-19-28)35(38)33-17-30-32(20-40-21-34(30)43-33)27-13-25(14-29(37)15-27)18-42-47(4,45)46/h5,11-17,19-21,23,38,42-43H,1,6-10,18,22H2,2-4H3,(H2,39,41)/b24-12+,26-11+,38-35+/t23-/m0/s1.
What are the key properties of N-[[3-[2-[2-amino-5-[(2E,4E,6S)-2,6-dimethyl-1-piperidin-1-ylocta-2,4,7-trien-4-yl]pyridine-3-carboximidoyl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide?
N-[[3-[2-[2-amino-5-[(2E,4E,6S)-2,6-dimethyl-1-piperidin-1-ylocta-2,4,7-trien-4-yl]pyridine-3-carboximidoyl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide has a molecular weight of 655.84 g/mol, XLogP of 6.45, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[2-[2-amino-5-[(2E,4E,6S)-2,6-dimethyl-1-piperidin-1-ylocta-2,4,7-trien-4-yl]pyridine-3-carboximidoyl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide is sourced from PubChem (CID 145247310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).