3-(3-methylphenyl)-2-(propylsulfonylamino)-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide

C21H26N4O3S — CID 67192733

IUPAC3-(3-methylphenyl)-2-(propylsulfonylamino)-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide
SMILESCCCS(=O)(=O)NC(Cc1cccc(C)c1)C(=O)NCc1cnc2[nH]ccc2c1
InChIInChI=1S/C21H26N4O3S/c1-3-9-29(27,28)25-19(12-16-6-4-5-15(2)10-16)21(26)24-14-17-11-18-7-8-22-20(18)23-13-17/h4-8,10-11,13,19,25H,3,9,12,14H2,1-2H3,(H,22,23)(H,24,26)
InChIKeyGLTCAYZAOPPVDF-UHFFFAOYSA-N
MW414.53 g/mol
LogP2.43
Rot. Bonds9

About 3-(3-methylphenyl)-2-(propylsulfonylamino)-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide

3-(3-methylphenyl)-2-(propylsulfonylamino)-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide (PubChem CID 67192733) has the molecular formula C21H26N4O3S and a molecular weight of 414.53 g/mol. Its IUPAC name is 3-(3-methylphenyl)-2-(propylsulfonylamino)-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide.

Molecular Properties

Compound Name3-(3-methylphenyl)-2-(propylsulfonylamino)-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide
PubChem CID67192733
Molecular FormulaC21H26N4O3S
Molecular Weight414.53 g/mol
Exact Mass414.17
IUPAC Name3-(3-methylphenyl)-2-(propylsulfonylamino)-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide
SMILESCCCS(=O)(=O)NC(Cc1cccc(C)c1)C(=O)NCc1cnc2[nH]ccc2c1
InChIInChI=1S/C21H26N4O3S/c1-3-9-29(27,28)25-19(12-16-6-4-5-15(2)10-16)21(26)24-14-17-11-18-7-8-22-20(18)23-13-17/h4-8,10-11,13,19,25H,3,9,12,14H2,1-2H3,(H,22,23)(H,24,26)
InChIKeyGLTCAYZAOPPVDF-UHFFFAOYSA-N
XLogP2.43
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-3-(3-chlorophenyl)-2-[[(2S)-2-[methyl(propan-2-yl)amino]propanoyl]amino]-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide
CID 52932143
(2S)-2-[2-(dimethylamino)propanoylamino]-3-(3-fluorophenyl)-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide
CID 67195003
(2S)-2-[3-(2-hydroxyphenyl)propanoylamino]-3-(4-methylphenyl)-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide
CID 67195706
(2S)-3-(3,4-dichlorophenyl)-2-[[(2S)-2-(dimethylamino)propanoyl]amino]-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide
CID 52932148
3-(3,4-difluorophenyl)-2-[2-[methyl(propan-2-yl)amino]propanoylamino]-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide
CID 75964306
(2S)-2-(dimethylamino)-N-[(2S)-3-naphthalen-1-yl-1-oxo-1-(1H-pyrrolo[2,3-b]pyridin-5-ylmethylamino)propan-2-yl]-3-phenylpropanamide
CID 52931695
(2S)-2-amino-3-(3,4-dichlorophenyl)-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide
CID 67195210
2-amino-3-(3,4-difluorophenyl)-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide
CID 67192533
(2S)-2-amino-3-(3,4-dichlorophenyl)-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide;dihydrochloride
CID 67197304
N-[(2S)-3-(2-fluorophenyl)-1-oxo-1-(1H-pyrrolo[2,3-b]pyridin-5-ylmethylamino)propan-2-yl]-2-hydroxy-3-phenylpropanamide
CID 67194160
N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3-methylphenyl)-1-oxopropan-2-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 91352252
2-amino-3,3-dicyclohexyl-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide;dihydrochloride
CID 67195990

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylphenyl)-2-(propylsulfonylamino)-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide?
The IUPAC name of 3-(3-methylphenyl)-2-(propylsulfonylamino)-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide (CID 67192733) is 3-(3-methylphenyl)-2-(propylsulfonylamino)-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide.
What is the SMILES notation for 3-(3-methylphenyl)-2-(propylsulfonylamino)-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide?
The canonical SMILES for 3-(3-methylphenyl)-2-(propylsulfonylamino)-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide is CCCS(=O)(=O)NC(Cc1cccc(C)c1)C(=O)NCc1cnc2[nH]ccc2c1.
What is the InChIKey of 3-(3-methylphenyl)-2-(propylsulfonylamino)-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide?
The InChIKey is GLTCAYZAOPPVDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3S/c1-3-9-29(27,28)25-19(12-16-6-4-5-15(2)10-16)21(26)24-14-17-11-18-7-8-22-20(18)23-13-17/h4-8,10-11,13,19,25H,3,9,12,14H2,1-2H3,(H,22,23)(H,24,26).
What are the key properties of 3-(3-methylphenyl)-2-(propylsulfonylamino)-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide?
3-(3-methylphenyl)-2-(propylsulfonylamino)-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide has a molecular weight of 414.53 g/mol, XLogP of 2.43, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylphenyl)-2-(propylsulfonylamino)-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide is sourced from PubChem (CID 67192733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).