6-chloro-7-(cyanomethyl)-N-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]-1H-indole-3-sulfonamide

C17H14ClF2N5O3S — CID 164907941

IUPAC6-chloro-7-(cyanomethyl)-N-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]-1H-indole-3-sulfonamide
SMILESCOc1nc(NS(=O)(=O)c2c[nH]c3c(CC#N)c(Cl)ccc23)ncc1CC(F)F
InChIInChI=1S/C17H14ClF2N5O3S/c1-28-16-9(6-14(19)20)7-23-17(24-16)25-29(26,27)13-8-22-15-10(4-5-21)12(18)3-2-11(13)15/h2-3,7-8,14,22H,4,6H2,1H3,(H,23,24,25)
InChIKeyATWMSRMXKKARJJ-UHFFFAOYSA-N
MW441.85 g/mol
LogP3.29
Rot. Bonds7

About 6-chloro-7-(cyanomethyl)-N-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]-1H-indole-3-sulfonamide

6-chloro-7-(cyanomethyl)-N-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]-1H-indole-3-sulfonamide (PubChem CID 164907941) has the molecular formula C17H14ClF2N5O3S and a molecular weight of 441.85 g/mol. Its IUPAC name is 6-chloro-7-(cyanomethyl)-N-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]-1H-indole-3-sulfonamide.

Molecular Properties

Compound Name6-chloro-7-(cyanomethyl)-N-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]-1H-indole-3-sulfonamide
PubChem CID164907941
Molecular FormulaC17H14ClF2N5O3S
Molecular Weight441.85 g/mol
Exact Mass441.05
IUPAC Name6-chloro-7-(cyanomethyl)-N-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]-1H-indole-3-sulfonamide
SMILESCOc1nc(NS(=O)(=O)c2c[nH]c3c(CC#N)c(Cl)ccc23)ncc1CC(F)F
InChIInChI=1S/C17H14ClF2N5O3S/c1-28-16-9(6-14(19)20)7-23-17(24-16)25-29(26,27)13-8-22-15-10(4-5-21)12(18)3-2-11(13)15/h2-3,7-8,14,22H,4,6H2,1H3,(H,23,24,25)
InChIKeyATWMSRMXKKARJJ-UHFFFAOYSA-N
XLogP3.29
TPSA120.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.85
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-(cyanomethyl)-N-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]-1H-indole-3-sulfonamide?
The IUPAC name of 6-chloro-7-(cyanomethyl)-N-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]-1H-indole-3-sulfonamide (CID 164907941) is 6-chloro-7-(cyanomethyl)-N-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]-1H-indole-3-sulfonamide.
What is the SMILES notation for 6-chloro-7-(cyanomethyl)-N-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]-1H-indole-3-sulfonamide?
The canonical SMILES for 6-chloro-7-(cyanomethyl)-N-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]-1H-indole-3-sulfonamide is COc1nc(NS(=O)(=O)c2c[nH]c3c(CC#N)c(Cl)ccc23)ncc1CC(F)F.
What is the InChIKey of 6-chloro-7-(cyanomethyl)-N-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]-1H-indole-3-sulfonamide?
The InChIKey is ATWMSRMXKKARJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF2N5O3S/c1-28-16-9(6-14(19)20)7-23-17(24-16)25-29(26,27)13-8-22-15-10(4-5-21)12(18)3-2-11(13)15/h2-3,7-8,14,22H,4,6H2,1H3,(H,23,24,25).
What are the key properties of 6-chloro-7-(cyanomethyl)-N-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]-1H-indole-3-sulfonamide?
6-chloro-7-(cyanomethyl)-N-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]-1H-indole-3-sulfonamide has a molecular weight of 441.85 g/mol, XLogP of 3.29, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-(cyanomethyl)-N-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]-1H-indole-3-sulfonamide is sourced from PubChem (CID 164907941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).