N-(4-cyanophenyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]propanamide

C21H22N6O3S — CID 55988355

IUPACN-(4-cyanophenyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]propanamide
SMILESN#Cc1ccc(NC(=O)CCN2CCN(S(=O)(=O)c3c[nH]c4ncccc34)CC2)cc1
InChIInChI=1S/C21H22N6O3S/c22-14-16-3-5-17(6-4-16)25-20(28)7-9-26-10-12-27(13-11-26)31(29,30)19-15-24-21-18(19)2-1-8-23-21/h1-6,8,15H,7,9-13H2,(H,23,24)(H,25,28)
InChIKeyHMQBASZWUHKINQ-UHFFFAOYSA-N
MW438.51 g/mol
LogP1.77
Rot. Bonds6

About N-(4-cyanophenyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]propanamide

N-(4-cyanophenyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]propanamide (PubChem CID 55988355) has the molecular formula C21H22N6O3S and a molecular weight of 438.51 g/mol. Its IUPAC name is N-(4-cyanophenyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]propanamide.

Molecular Properties

Compound NameN-(4-cyanophenyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]propanamide
PubChem CID55988355
Molecular FormulaC21H22N6O3S
Molecular Weight438.51 g/mol
Exact Mass438.15
IUPAC NameN-(4-cyanophenyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]propanamide
SMILESN#Cc1ccc(NC(=O)CCN2CCN(S(=O)(=O)c3c[nH]c4ncccc34)CC2)cc1
InChIInChI=1S/C21H22N6O3S/c22-14-16-3-5-17(6-4-16)25-20(28)7-9-26-10-12-27(13-11-26)31(29,30)19-15-24-21-18(19)2-1-8-23-21/h1-6,8,15H,7,9-13H2,(H,23,24)(H,25,28)
InChIKeyHMQBASZWUHKINQ-UHFFFAOYSA-N
XLogP1.77
TPSA122.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-cyanophenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
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3-(4-acetylpiperazin-1-yl)-N-(4-cyanophenyl)propanamide
CID 28793141
N-phenyl-N-prop-2-enyl-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]acetamide
CID 55989405
(2S)-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]propanoic acid
CID 125149524
N-(4-cyanophenyl)-3-(1,4-oxazepan-4-yl)propanamide
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N-(4-cyanophenyl)-3-[4-(hydroxymethyl)piperidin-1-yl]propanamide
CID 43246129
3-(1,4-diazepan-1-ylsulfonyl)-1H-pyrrolo[2,3-b]pyridine
CID 61171970
2-chloro-4-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]benzonitrile
CID 133298338
1-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperidine-4-carbaldehyde
CID 63845027
ethyl 4-[3-(4-cyanoanilino)-3-oxopropyl]piperazine-1-carboxylate
CID 33406443
N-(4-cyanophenyl)-3-[4-(4-hydroxyphenyl)piperazin-1-yl]propanamide
CID 30400948

Frequently Asked Questions

What is the IUPAC name of N-(4-cyanophenyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]propanamide?
The IUPAC name of N-(4-cyanophenyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]propanamide (CID 55988355) is N-(4-cyanophenyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]propanamide.
What is the SMILES notation for N-(4-cyanophenyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]propanamide?
The canonical SMILES for N-(4-cyanophenyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]propanamide is N#Cc1ccc(NC(=O)CCN2CCN(S(=O)(=O)c3c[nH]c4ncccc34)CC2)cc1.
What is the InChIKey of N-(4-cyanophenyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]propanamide?
The InChIKey is HMQBASZWUHKINQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O3S/c22-14-16-3-5-17(6-4-16)25-20(28)7-9-26-10-12-27(13-11-26)31(29,30)19-15-24-21-18(19)2-1-8-23-21/h1-6,8,15H,7,9-13H2,(H,23,24)(H,25,28).
What are the key properties of N-(4-cyanophenyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]propanamide?
N-(4-cyanophenyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]propanamide has a molecular weight of 438.51 g/mol, XLogP of 1.77, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyanophenyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]propanamide is sourced from PubChem (CID 55988355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).