3-[[4-[benzenesulfonyl(methyl)amino]-2-fluorobenzoyl]amino]-N,N-bis[(3R)-1-cyanopyrrolidin-3-yl]-1-methyl-6-(1-methylpyrazol-4-yl)indole-2-carboxamide

C38H37FN10O4S — CID 156701737

IUPAC3-[[4-[benzenesulfonyl(methyl)amino]-2-fluorobenzoyl]amino]-N,N-bis[(3R)-1-cyanopyrrolidin-3-yl]-1-methyl-6-(1-methylpyrazol-4-yl)indole-2-carboxamide
SMILESCN(c1ccc(C(=O)Nc2c(C(=O)N([C@@H]3CCN(C#N)C3)[C@@H]3CCN(C#N)C3)n(C)c3cc(-c4cnn(C)c4)ccc23)c(F)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C38H37FN10O4S/c1-44-20-26(19-42-44)25-9-11-32-34(17-25)45(2)36(38(51)49(28-13-15-47(21-28)23-40)29-14-16-48(22-29)24-41)35(32)43-37(50)31-12-10-27(18-33(31)39)46(3)54(52,53)30-7-5-4-6-8-30/h4-12,17-20,28-29H,13-16,21-22H2,1-3H3,(H,43,50)/t28-,29-/m1/s1
InChIKeyXRBFBTJEXAFZTN-FQLXRVMXSA-N
MW748.85 g/mol
LogP4.35
Rot. Bonds9

About 3-[[4-[benzenesulfonyl(methyl)amino]-2-fluorobenzoyl]amino]-N,N-bis[(3R)-1-cyanopyrrolidin-3-yl]-1-methyl-6-(1-methylpyrazol-4-yl)indole-2-carboxamide

3-[[4-[benzenesulfonyl(methyl)amino]-2-fluorobenzoyl]amino]-N,N-bis[(3R)-1-cyanopyrrolidin-3-yl]-1-methyl-6-(1-methylpyrazol-4-yl)indole-2-carboxamide (PubChem CID 156701737) has the molecular formula C38H37FN10O4S and a molecular weight of 748.85 g/mol. Its IUPAC name is 3-[[4-[benzenesulfonyl(methyl)amino]-2-fluorobenzoyl]amino]-N,N-bis[(3R)-1-cyanopyrrolidin-3-yl]-1-methyl-6-(1-methylpyrazol-4-yl)indole-2-carboxamide.

Molecular Properties

Compound Name3-[[4-[benzenesulfonyl(methyl)amino]-2-fluorobenzoyl]amino]-N,N-bis[(3R)-1-cyanopyrrolidin-3-yl]-1-methyl-6-(1-methylpyrazol-4-yl)indole-2-carboxamide
PubChem CID156701737
Molecular FormulaC38H37FN10O4S
Molecular Weight748.85 g/mol
Exact Mass748.27
IUPAC Name3-[[4-[benzenesulfonyl(methyl)amino]-2-fluorobenzoyl]amino]-N,N-bis[(3R)-1-cyanopyrrolidin-3-yl]-1-methyl-6-(1-methylpyrazol-4-yl)indole-2-carboxamide
SMILESCN(c1ccc(C(=O)Nc2c(C(=O)N([C@@H]3CCN(C#N)C3)[C@@H]3CCN(C#N)C3)n(C)c3cc(-c4cnn(C)c4)ccc23)c(F)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C38H37FN10O4S/c1-44-20-26(19-42-44)25-9-11-32-34(17-25)45(2)36(38(51)49(28-13-15-47(21-28)23-40)29-14-16-48(22-29)24-41)35(32)43-37(50)31-12-10-27(18-33(31)39)46(3)54(52,53)30-7-5-4-6-8-30/h4-12,17-20,28-29H,13-16,21-22H2,1-3H3,(H,43,50)/t28-,29-/m1/s1
InChIKeyXRBFBTJEXAFZTN-FQLXRVMXSA-N
XLogP4.35
TPSA163.60 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.85
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Analyze 3-[[4-[benzenesulfonyl(methyl)amino]-2-fluorobenzoyl]amino]-N,N-bis[(3R)-1-cyanopyrrolidin-3-yl]-1-methyl-6-(1-methylpyrazol-4-yl)indole-2-carboxamide 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-(1-(4-fluorobenzyl)-6-(7-hydroxy-1-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl)-1H-indazol-4-yl)ethanesulfonamide
CID 148928582
N-[(3R,4S)-4-[2-(dimethylamino)ethylcarbamoyl]-1-(1,3-dimethylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-5-methyl-1H-indole-2-carboxamide
CID 156019457
N-[5-[2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carboxamide;1,1-dioxo-1,2-benzothiazol-3-one
CID 78320451
1-[(2-fluorophenyl)methyl]-N-(1-methylpyrazol-3-yl)sulfonyl-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide
CID 58132394
N-[2-[2-[5-(3,5-difluorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-2H-pyrazolo[4,3-c]pyridin-3-yl]acetyl]-5-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyrrole-2-carboxamide
CID 58440595
N-[[(3R)-3-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-1-methyl-2-oxo-3H-indol-5-yl]sulfonyl]pyrazolo[1,5-a]pyridine-3-carboxamide
CID 140893643
1-[(2-fluorophenyl)methyl]-N-(1-methylpyrazol-3-yl)sulfonyl-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide;methane
CID 160703497
5,7-difluoro-2-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-isoindol-1-one;2-[[4-(1,3-dimethylpyrazol-4-yl)-2-fluorophenyl]methyl]-3H-isoindol-1-one;2-[[2-fluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-3H-1,2-benzothiazole 1,1-dioxide;2-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1H-pyrrolo[3,4-c]pyridin-3-one
CID 157619029
2-[[2-fluoro-4-(1-methylindol-6-yl)phenyl]methyl]-3H-isoindol-1-one;2-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-1,2-benzothiazole 1,1-dioxide;6-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one;2-[[3-fluoro-5-(1-methylpyrazol-4-yl)-2-pyridinyl]methyl]-3H-isoindol-1-one;2-[(2-fluoro-4-pyrrol-1-ylphenyl)methyl]-3H-isoindol-1-one
CID 158432314
6-[[2-fluoro-4-(2-methylidene-1,3-dihydroindol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;2-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-1,2-benzothiazole 1,1-dioxide;2-[[3-fluoro-5-(1-methylpyrazol-4-yl)-2-pyridinyl]methyl]-3H-isoindol-1-one;2-[(2-fluoro-4-pyrrol-1-ylphenyl)methyl]-3H-isoindol-1-one;6-[(2-methyl-4-pyridin-3-ylphenyl)methyl]-5H-pyrrolo[3,4-b]pyridin-7-one
CID 158642612
2-[[4-(1,3-dimethylpyrazol-4-yl)-2-fluorophenyl]methyl]-3H-isoindol-1-one;2-[[2-fluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-3H-1,2-benzothiazole 1,1-dioxide;6-[[2-fluoro-4-(1-methylindazol-6-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 159145362
4-[benzenesulfonyl(methyl)amino]-N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluorobenzamide;N-[(3R)-1-cyanopyrrolidin-3-yl]-1-methyl-6-(1-methylpyrazol-4-yl)indole-2-carboxamide
CID 159199956

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[benzenesulfonyl(methyl)amino]-2-fluorobenzoyl]amino]-N,N-bis[(3R)-1-cyanopyrrolidin-3-yl]-1-methyl-6-(1-methylpyrazol-4-yl)indole-2-carboxamide?
The IUPAC name of 3-[[4-[benzenesulfonyl(methyl)amino]-2-fluorobenzoyl]amino]-N,N-bis[(3R)-1-cyanopyrrolidin-3-yl]-1-methyl-6-(1-methylpyrazol-4-yl)indole-2-carboxamide (CID 156701737) is 3-[[4-[benzenesulfonyl(methyl)amino]-2-fluorobenzoyl]amino]-N,N-bis[(3R)-1-cyanopyrrolidin-3-yl]-1-methyl-6-(1-methylpyrazol-4-yl)indole-2-carboxamide.
What is the SMILES notation for 3-[[4-[benzenesulfonyl(methyl)amino]-2-fluorobenzoyl]amino]-N,N-bis[(3R)-1-cyanopyrrolidin-3-yl]-1-methyl-6-(1-methylpyrazol-4-yl)indole-2-carboxamide?
The canonical SMILES for 3-[[4-[benzenesulfonyl(methyl)amino]-2-fluorobenzoyl]amino]-N,N-bis[(3R)-1-cyanopyrrolidin-3-yl]-1-methyl-6-(1-methylpyrazol-4-yl)indole-2-carboxamide is CN(c1ccc(C(=O)Nc2c(C(=O)N([C@@H]3CCN(C#N)C3)[C@@H]3CCN(C#N)C3)n(C)c3cc(-c4cnn(C)c4)ccc23)c(F)c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 3-[[4-[benzenesulfonyl(methyl)amino]-2-fluorobenzoyl]amino]-N,N-bis[(3R)-1-cyanopyrrolidin-3-yl]-1-methyl-6-(1-methylpyrazol-4-yl)indole-2-carboxamide?
The InChIKey is XRBFBTJEXAFZTN-FQLXRVMXSA-N. The full InChI is InChI=1S/C38H37FN10O4S/c1-44-20-26(19-42-44)25-9-11-32-34(17-25)45(2)36(38(51)49(28-13-15-47(21-28)23-40)29-14-16-48(22-29)24-41)35(32)43-37(50)31-12-10-27(18-33(31)39)46(3)54(52,53)30-7-5-4-6-8-30/h4-12,17-20,28-29H,13-16,21-22H2,1-3H3,(H,43,50)/t28-,29-/m1/s1.
What are the key properties of 3-[[4-[benzenesulfonyl(methyl)amino]-2-fluorobenzoyl]amino]-N,N-bis[(3R)-1-cyanopyrrolidin-3-yl]-1-methyl-6-(1-methylpyrazol-4-yl)indole-2-carboxamide?
3-[[4-[benzenesulfonyl(methyl)amino]-2-fluorobenzoyl]amino]-N,N-bis[(3R)-1-cyanopyrrolidin-3-yl]-1-methyl-6-(1-methylpyrazol-4-yl)indole-2-carboxamide has a molecular weight of 748.85 g/mol, XLogP of 4.35, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[benzenesulfonyl(methyl)amino]-2-fluorobenzoyl]amino]-N,N-bis[(3R)-1-cyanopyrrolidin-3-yl]-1-methyl-6-(1-methylpyrazol-4-yl)indole-2-carboxamide is sourced from PubChem (CID 156701737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).