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

C21H28N6O3S — CID 55988494

IUPACN-(1-cyanocyclohexyl)-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]propanamide
SMILESCC(C(=O)NC1(C#N)CCCCC1)N1CCN(S(=O)(=O)c2c[nH]c3ncccc23)CC1
InChIInChI=1S/C21H28N6O3S/c1-16(20(28)25-21(15-22)7-3-2-4-8-21)26-10-12-27(13-11-26)31(29,30)18-14-24-19-17(18)6-5-9-23-19/h5-6,9,14,16H,2-4,7-8,10-13H2,1H3,(H,23,24)(H,25,28)
InChIKeyRMSNIGNMJSFPNW-UHFFFAOYSA-N
MW444.56 g/mol
LogP1.60
Rot. Bonds5

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

N-(1-cyanocyclohexyl)-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]propanamide (PubChem CID 55988494) has the molecular formula C21H28N6O3S and a molecular weight of 444.56 g/mol. Its IUPAC name is N-(1-cyanocyclohexyl)-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]propanamide.

Molecular Properties

Compound NameN-(1-cyanocyclohexyl)-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]propanamide
PubChem CID55988494
Molecular FormulaC21H28N6O3S
Molecular Weight444.56 g/mol
Exact Mass444.19
IUPAC NameN-(1-cyanocyclohexyl)-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]propanamide
SMILESCC(C(=O)NC1(C#N)CCCCC1)N1CCN(S(=O)(=O)c2c[nH]c3ncccc23)CC1
InChIInChI=1S/C21H28N6O3S/c1-16(20(28)25-21(15-22)7-3-2-4-8-21)26-10-12-27(13-11-26)31(29,30)18-14-24-19-17(18)6-5-9-23-19/h5-6,9,14,16H,2-4,7-8,10-13H2,1H3,(H,23,24)(H,25,28)
InChIKeyRMSNIGNMJSFPNW-UHFFFAOYSA-N
XLogP1.60
TPSA122.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]propanoic acid
CID 125149524
N-(3-fluoro-4-methylphenyl)-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]propanamide
CID 55989533
3-methyl-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]butan-1-one
CID 47067815
3-[4-[1-(3-fluorophenyl)ethyl]piperazin-1-yl]sulfonyl-1H-pyrrolo[2,3-b]pyridine
CID 55989267
N-(1-cyanocyclohexyl)-2-[4-(phenoxymethyl)piperidin-1-yl]propanamide
CID 128947363
2-phenyl-5-[1-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]ethyl]-1,3,4-oxadiazole
CID 55988104
2-[3-methyl-1-oxo-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]butan-2-yl]oxybenzonitrile
CID 55975529
3-(1,4-diazepan-1-ylsulfonyl)-1H-pyrrolo[2,3-b]pyridine
CID 61171970
N-propan-2-yl-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazine-1-carbonyl]benzenesulfonamide
CID 55974107
1-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperidine-4-carbaldehyde
CID 63845027
1-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]hexan-1-one
CID 51123164
2-[2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazine-1-carbonyl]phenyl]benzonitrile
CID 55974240

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanocyclohexyl)-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]propanamide?
The IUPAC name of N-(1-cyanocyclohexyl)-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]propanamide (CID 55988494) is N-(1-cyanocyclohexyl)-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]propanamide.
What is the SMILES notation for N-(1-cyanocyclohexyl)-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]propanamide?
The canonical SMILES for N-(1-cyanocyclohexyl)-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]propanamide is CC(C(=O)NC1(C#N)CCCCC1)N1CCN(S(=O)(=O)c2c[nH]c3ncccc23)CC1.
What is the InChIKey of N-(1-cyanocyclohexyl)-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]propanamide?
The InChIKey is RMSNIGNMJSFPNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O3S/c1-16(20(28)25-21(15-22)7-3-2-4-8-21)26-10-12-27(13-11-26)31(29,30)18-14-24-19-17(18)6-5-9-23-19/h5-6,9,14,16H,2-4,7-8,10-13H2,1H3,(H,23,24)(H,25,28).
What are the key properties of N-(1-cyanocyclohexyl)-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]propanamide?
N-(1-cyanocyclohexyl)-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]propanamide has a molecular weight of 444.56 g/mol, XLogP of 1.60, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanocyclohexyl)-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]propanamide is sourced from PubChem (CID 55988494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).