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

C23H22N6O3S — CID 138561573

IUPACN-[4-[1-[1-(benzenesulfonyl)azetidin-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/C23H22N6O3S/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/h1-5,8-12,15,17H,6-7,13-14H2,(H2,24,26,27,30)
InChIKeyWMULAFFYPIBNHY-UHFFFAOYSA-N
MW462.54 g/mol
LogP3.02
Rot. Bonds6

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

N-[4-[1-[1-(benzenesulfonyl)azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide (PubChem CID 138561573) has the molecular formula C23H22N6O3S and a molecular weight of 462.54 g/mol. Its IUPAC name is N-[4-[1-[1-(benzenesulfonyl)azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[1-[1-(benzenesulfonyl)azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
PubChem CID138561573
Molecular FormulaC23H22N6O3S
Molecular Weight462.54 g/mol
Exact Mass462.15
IUPAC NameN-[4-[1-[1-(benzenesulfonyl)azetidin-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/C23H22N6O3S/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/h1-5,8-12,15,17H,6-7,13-14H2,(H2,24,26,27,30)
InChIKeyWMULAFFYPIBNHY-UHFFFAOYSA-N
XLogP3.02
TPSA112.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.54
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[1-[1-(benzenesulfonyl)azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide?
The IUPAC name of N-[4-[1-[1-(benzenesulfonyl)azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide (CID 138561573) is N-[4-[1-[1-(benzenesulfonyl)azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-[1-[1-(benzenesulfonyl)azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[1-[1-(benzenesulfonyl)azetidin-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-(benzenesulfonyl)azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide?
The InChIKey is WMULAFFYPIBNHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O3S/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/h1-5,8-12,15,17H,6-7,13-14H2,(H2,24,26,27,30).
What are the key properties of N-[4-[1-[1-(benzenesulfonyl)azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide?
N-[4-[1-[1-(benzenesulfonyl)azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide has a molecular weight of 462.54 g/mol, XLogP of 3.02, 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-(benzenesulfonyl)azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide is sourced from PubChem (CID 138561573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).