N-(cyanomethyl)-6-[2-[1-(difluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-2-sulfonamide

C18H13F2N7O2S — CID 137355849

IUPACN-(cyanomethyl)-6-[2-[1-(difluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-2-sulfonamide
SMILESN#CCNS(=O)(=O)c1cccc(-c2cnc3[nH]c(-c4cnn(C(F)F)c4)cc3c2)n1
InChIInChI=1S/C18H13F2N7O2S/c19-18(20)27-10-13(9-23-27)15-7-11-6-12(8-22-17(11)26-15)14-2-1-3-16(25-14)30(28,29)24-5-4-21/h1-3,6-10,18,24H,5H2,(H,22,26)
InChIKeyHVEQETKQBCKCPC-UHFFFAOYSA-N
MW429.41 g/mol
LogP2.69
Rot. Bonds6

About N-(cyanomethyl)-6-[2-[1-(difluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-2-sulfonamide

N-(cyanomethyl)-6-[2-[1-(difluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-2-sulfonamide (PubChem CID 137355849) has the molecular formula C18H13F2N7O2S and a molecular weight of 429.41 g/mol. Its IUPAC name is N-(cyanomethyl)-6-[2-[1-(difluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-2-sulfonamide.

Molecular Properties

Compound NameN-(cyanomethyl)-6-[2-[1-(difluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-2-sulfonamide
PubChem CID137355849
Molecular FormulaC18H13F2N7O2S
Molecular Weight429.41 g/mol
Exact Mass429.08
IUPAC NameN-(cyanomethyl)-6-[2-[1-(difluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-2-sulfonamide
SMILESN#CCNS(=O)(=O)c1cccc(-c2cnc3[nH]c(-c4cnn(C(F)F)c4)cc3c2)n1
InChIInChI=1S/C18H13F2N7O2S/c19-18(20)27-10-13(9-23-27)15-7-11-6-12(8-22-17(11)26-15)14-2-1-3-16(25-14)30(28,29)24-5-4-21/h1-3,6-10,18,24H,5H2,(H,22,26)
InChIKeyHVEQETKQBCKCPC-UHFFFAOYSA-N
XLogP2.69
TPSA129.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.41
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-6-[2-[1-(difluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-2-sulfonamide?
The IUPAC name of N-(cyanomethyl)-6-[2-[1-(difluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-2-sulfonamide (CID 137355849) is N-(cyanomethyl)-6-[2-[1-(difluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-2-sulfonamide.
What is the SMILES notation for N-(cyanomethyl)-6-[2-[1-(difluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-2-sulfonamide?
The canonical SMILES for N-(cyanomethyl)-6-[2-[1-(difluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-2-sulfonamide is N#CCNS(=O)(=O)c1cccc(-c2cnc3[nH]c(-c4cnn(C(F)F)c4)cc3c2)n1.
What is the InChIKey of N-(cyanomethyl)-6-[2-[1-(difluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-2-sulfonamide?
The InChIKey is HVEQETKQBCKCPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F2N7O2S/c19-18(20)27-10-13(9-23-27)15-7-11-6-12(8-22-17(11)26-15)14-2-1-3-16(25-14)30(28,29)24-5-4-21/h1-3,6-10,18,24H,5H2,(H,22,26).
What are the key properties of N-(cyanomethyl)-6-[2-[1-(difluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-2-sulfonamide?
N-(cyanomethyl)-6-[2-[1-(difluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-2-sulfonamide has a molecular weight of 429.41 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-6-[2-[1-(difluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-2-sulfonamide is sourced from PubChem (CID 137355849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).