2-[[3-[[5-(4-propanoyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile

C26H24N6O3S — CID 167671811

IUPAC2-[[3-[[5-(4-propanoyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile
SMILESCCC(=O)c1ccnc(-c2cnc3[nH]ccc3c2NC2CC(CS(=O)(=O)c3cc(C#N)ccn3)C2)c1
InChIInChI=1S/C26H24N6O3S/c1-2-23(33)18-4-7-28-22(12-18)21-14-31-26-20(5-8-30-26)25(21)32-19-9-17(10-19)15-36(34,35)24-11-16(13-27)3-6-29-24/h3-8,11-12,14,17,19H,2,9-10,15H2,1H3,(H2,30,31,32)
InChIKeyUFOPRPVGEZYCSH-UHFFFAOYSA-N
MW500.58 g/mol
LogP4.15
Rot. Bonds8

About 2-[[3-[[5-(4-propanoyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile

2-[[3-[[5-(4-propanoyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile (PubChem CID 167671811) has the molecular formula C26H24N6O3S and a molecular weight of 500.58 g/mol. Its IUPAC name is 2-[[3-[[5-(4-propanoyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[[3-[[5-(4-propanoyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile
PubChem CID167671811
Molecular FormulaC26H24N6O3S
Molecular Weight500.58 g/mol
Exact Mass500.16
IUPAC Name2-[[3-[[5-(4-propanoyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile
SMILESCCC(=O)c1ccnc(-c2cnc3[nH]ccc3c2NC2CC(CS(=O)(=O)c3cc(C#N)ccn3)C2)c1
InChIInChI=1S/C26H24N6O3S/c1-2-23(33)18-4-7-28-22(12-18)21-14-31-26-20(5-8-30-26)25(21)32-19-9-17(10-19)15-36(34,35)24-11-16(13-27)3-6-29-24/h3-8,11-12,14,17,19H,2,9-10,15H2,1H3,(H2,30,31,32)
InChIKeyUFOPRPVGEZYCSH-UHFFFAOYSA-N
XLogP4.15
TPSA141.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.58
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[[3-[[5-(4-propanoyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile with MolForge

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Related Compounds

N-[2,4-difluoro-3-[5-(6-methylsulfanyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
CID 49779599
2-[[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile
CID 78320357
N-[(1R)-1-(1,1-dioxo-3,4-dihydro-2H-thiopyrano[2,3-b]pyridin-7-yl)-2-methylpropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 172472422
4-[[(1S)-1-(1,1-dioxo-3,4-dihydro-2H-thiopyrano[2,3-b]pyridin-7-yl)-2-methylpropyl]amino]-N-ethyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 172472520
[6-[(6-cyclopropyl-3-pyridinyl)amino]-2-fluoro-3-pyridinyl]-[4-[(1,1-dioxothian-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
CID 54589058
[6-[(6-cyclopropyl-3-pyridinyl)amino]-2-fluoro-3-pyridinyl]-[4-[(1,1-dioxothiolan-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
CID 54589099
N-[2,4-difluoro-3-[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]pyridine-2-sulfonamide
CID 58316754
N-[2,4-difluoro-3-[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-6-methylpyridine-2-sulfonamide
CID 58316863
[6-[(6-cyclopropyl-3-pyridinyl)methyl]-2-fluoro-3-pyridinyl]-[4-[(1,1-dioxothian-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
CID 58485759
[6-[(6-cyclopropyl-3-pyridinyl)methyl]-2-fluoro-3-pyridinyl]-[4-[(1,1-dioxothiolan-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
CID 58485812
[6-[(4,4-difluorocyclohexyl)methyl]-2-fluoro-3-pyridinyl]-[4-[(1,1-dioxothian-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
CID 58485840
[6-[(4,4-difluorocyclohexyl)methyl]-2-fluoro-3-pyridinyl]-[4-[(1,1-dioxothiolan-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
CID 58485955

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[5-(4-propanoyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile?
The IUPAC name of 2-[[3-[[5-(4-propanoyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile (CID 167671811) is 2-[[3-[[5-(4-propanoyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile.
What is the SMILES notation for 2-[[3-[[5-(4-propanoyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile?
The canonical SMILES for 2-[[3-[[5-(4-propanoyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile is CCC(=O)c1ccnc(-c2cnc3[nH]ccc3c2NC2CC(CS(=O)(=O)c3cc(C#N)ccn3)C2)c1.
What is the InChIKey of 2-[[3-[[5-(4-propanoyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile?
The InChIKey is UFOPRPVGEZYCSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6O3S/c1-2-23(33)18-4-7-28-22(12-18)21-14-31-26-20(5-8-30-26)25(21)32-19-9-17(10-19)15-36(34,35)24-11-16(13-27)3-6-29-24/h3-8,11-12,14,17,19H,2,9-10,15H2,1H3,(H2,30,31,32).
What are the key properties of 2-[[3-[[5-(4-propanoyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile?
2-[[3-[[5-(4-propanoyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile has a molecular weight of 500.58 g/mol, XLogP of 4.15, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[5-(4-propanoyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile is sourced from PubChem (CID 167671811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).