N-[4-[1-(1-cyclohexylsulfonylazetidin-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide

C23H28N6O3S — CID 138561524

IUPACN-[4-[1-(1-cyclohexylsulfonylazetidin-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
SMILESO=C(Nc1cc(-c2cnn(C3CN(S(=O)(=O)C4CCCCC4)C3)c2)c2cc[nH]c2n1)C1CC1
InChIInChI=1S/C23H28N6O3S/c30-23(15-6-7-15)27-21-10-20(19-8-9-24-22(19)26-21)16-11-25-29(12-16)17-13-28(14-17)33(31,32)18-4-2-1-3-5-18/h8-12,15,17-18H,1-7,13-14H2,(H2,24,26,27,30)
InChIKeyFQYUAONHKCVGEY-UHFFFAOYSA-N
MW468.58 g/mol
LogP3.29
Rot. Bonds6

About N-[4-[1-(1-cyclohexylsulfonylazetidin-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide

N-[4-[1-(1-cyclohexylsulfonylazetidin-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide (PubChem CID 138561524) has the molecular formula C23H28N6O3S and a molecular weight of 468.58 g/mol. Its IUPAC name is N-[4-[1-(1-cyclohexylsulfonylazetidin-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[1-(1-cyclohexylsulfonylazetidin-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
PubChem CID138561524
Molecular FormulaC23H28N6O3S
Molecular Weight468.58 g/mol
Exact Mass468.19
IUPAC NameN-[4-[1-(1-cyclohexylsulfonylazetidin-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
SMILESO=C(Nc1cc(-c2cnn(C3CN(S(=O)(=O)C4CCCCC4)C3)c2)c2cc[nH]c2n1)C1CC1
InChIInChI=1S/C23H28N6O3S/c30-23(15-6-7-15)27-21-10-20(19-8-9-24-22(19)26-21)16-11-25-29(12-16)17-13-28(14-17)33(31,32)18-4-2-1-3-5-18/h8-12,15,17-18H,1-7,13-14H2,(H2,24,26,27,30)
InChIKeyFQYUAONHKCVGEY-UHFFFAOYSA-N
XLogP3.29
TPSA112.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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1-[4-[1-ethyl-4-[2-[(2-methylsulfonylethylamino)methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-3-phenylurea
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2-[1-ethylsulfonyl-3-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
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N-[2-(difluoromethyl)-7-[2-[methyl(methylsulfonyl)amino]-4-(1-methylpyrazol-3-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide
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(1S)-N-[2-(difluoromethyl)-7-[2-[methyl(methylsulfonyl)amino]-4-(1-methylpyrazol-4-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide
CID 134455354
(1S)-2,2-difluoro-N-[2-methyl-7-[2-[methyl(methylsulfonyl)amino]-4-(1-methylpyrazol-4-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide
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(1R,2R)-N-[2-(difluoromethyl)-7-[2-[methyl(methylsulfonyl)amino]-4-(1-methylpyrazol-4-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide
CID 134455385
cis-(1S,2S)-2-fluoro-N-[2-methyl-7-[2-[methyl(methylsulfonyl)amino]-4-(1-methylpyrazol-4-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide
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cis-(1R,2R)-2-fluoro-N-[2-methyl-7-[2-[methyl(methylsulfonyl)amino]-4-(1-methylpyrazol-4-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide
CID 134455701
N-[2-(difluoromethyl)-7-[4-(1,3-dimethylpyrazol-4-yl)-2-[methyl(methylsulfonyl)amino]anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide
CID 134455727

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(1-cyclohexylsulfonylazetidin-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide?
The IUPAC name of N-[4-[1-(1-cyclohexylsulfonylazetidin-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide (CID 138561524) is N-[4-[1-(1-cyclohexylsulfonylazetidin-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-[1-(1-cyclohexylsulfonylazetidin-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[1-(1-cyclohexylsulfonylazetidin-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide is O=C(Nc1cc(-c2cnn(C3CN(S(=O)(=O)C4CCCCC4)C3)c2)c2cc[nH]c2n1)C1CC1.
What is the InChIKey of N-[4-[1-(1-cyclohexylsulfonylazetidin-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide?
The InChIKey is FQYUAONHKCVGEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O3S/c30-23(15-6-7-15)27-21-10-20(19-8-9-24-22(19)26-21)16-11-25-29(12-16)17-13-28(14-17)33(31,32)18-4-2-1-3-5-18/h8-12,15,17-18H,1-7,13-14H2,(H2,24,26,27,30).
What are the key properties of N-[4-[1-(1-cyclohexylsulfonylazetidin-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide?
N-[4-[1-(1-cyclohexylsulfonylazetidin-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide has a molecular weight of 468.58 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(1-cyclohexylsulfonylazetidin-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide is sourced from PubChem (CID 138561524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).