6-chloro-N-[5-(2,2-difluoroethoxy)-4,6-dimethoxypyrimidin-2-yl]-7-(5-methylpyrazol-1-yl)-1H-indole-3-sulfonamide

C20H19ClF2N6O5S — CID 175981651

IUPAC6-chloro-N-[5-(2,2-difluoroethoxy)-4,6-dimethoxypyrimidin-2-yl]-7-(5-methylpyrazol-1-yl)-1H-indole-3-sulfonamide
SMILESCOc1nc(NS(=O)(=O)c2c[nH]c3c(-n4nccc4C)c(Cl)ccc23)nc(OC)c1OCC(F)F
InChIInChI=1S/C20H19ClF2N6O5S/c1-10-6-7-25-29(10)16-12(21)5-4-11-13(8-24-15(11)16)35(30,31)28-20-26-18(32-2)17(19(27-20)33-3)34-9-14(22)23/h4-8,14,24H,9H2,1-3H3,(H,26,27,28)
InChIKeySEFXZZMDBFLZQP-UHFFFAOYSA-N
MW528.93 g/mol
LogP3.57
Rot. Bonds9

About 6-chloro-N-[5-(2,2-difluoroethoxy)-4,6-dimethoxypyrimidin-2-yl]-7-(5-methylpyrazol-1-yl)-1H-indole-3-sulfonamide

6-chloro-N-[5-(2,2-difluoroethoxy)-4,6-dimethoxypyrimidin-2-yl]-7-(5-methylpyrazol-1-yl)-1H-indole-3-sulfonamide (PubChem CID 175981651) has the molecular formula C20H19ClF2N6O5S and a molecular weight of 528.93 g/mol. Its IUPAC name is 6-chloro-N-[5-(2,2-difluoroethoxy)-4,6-dimethoxypyrimidin-2-yl]-7-(5-methylpyrazol-1-yl)-1H-indole-3-sulfonamide.

Molecular Properties

Compound Name6-chloro-N-[5-(2,2-difluoroethoxy)-4,6-dimethoxypyrimidin-2-yl]-7-(5-methylpyrazol-1-yl)-1H-indole-3-sulfonamide
PubChem CID175981651
Molecular FormulaC20H19ClF2N6O5S
Molecular Weight528.93 g/mol
Exact Mass528.08
IUPAC Name6-chloro-N-[5-(2,2-difluoroethoxy)-4,6-dimethoxypyrimidin-2-yl]-7-(5-methylpyrazol-1-yl)-1H-indole-3-sulfonamide
SMILESCOc1nc(NS(=O)(=O)c2c[nH]c3c(-n4nccc4C)c(Cl)ccc23)nc(OC)c1OCC(F)F
InChIInChI=1S/C20H19ClF2N6O5S/c1-10-6-7-25-29(10)16-12(21)5-4-11-13(8-24-15(11)16)35(30,31)28-20-26-18(32-2)17(19(27-20)33-3)34-9-14(22)23/h4-8,14,24H,9H2,1-3H3,(H,26,27,28)
InChIKeySEFXZZMDBFLZQP-UHFFFAOYSA-N
XLogP3.57
TPSA133.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.93
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[5-(2,2-difluoroethoxy)-4,6-dimethoxypyrimidin-2-yl]-7-(5-methylpyrazol-1-yl)-1H-indole-3-sulfonamide?
The IUPAC name of 6-chloro-N-[5-(2,2-difluoroethoxy)-4,6-dimethoxypyrimidin-2-yl]-7-(5-methylpyrazol-1-yl)-1H-indole-3-sulfonamide (CID 175981651) is 6-chloro-N-[5-(2,2-difluoroethoxy)-4,6-dimethoxypyrimidin-2-yl]-7-(5-methylpyrazol-1-yl)-1H-indole-3-sulfonamide.
What is the SMILES notation for 6-chloro-N-[5-(2,2-difluoroethoxy)-4,6-dimethoxypyrimidin-2-yl]-7-(5-methylpyrazol-1-yl)-1H-indole-3-sulfonamide?
The canonical SMILES for 6-chloro-N-[5-(2,2-difluoroethoxy)-4,6-dimethoxypyrimidin-2-yl]-7-(5-methylpyrazol-1-yl)-1H-indole-3-sulfonamide is COc1nc(NS(=O)(=O)c2c[nH]c3c(-n4nccc4C)c(Cl)ccc23)nc(OC)c1OCC(F)F.
What is the InChIKey of 6-chloro-N-[5-(2,2-difluoroethoxy)-4,6-dimethoxypyrimidin-2-yl]-7-(5-methylpyrazol-1-yl)-1H-indole-3-sulfonamide?
The InChIKey is SEFXZZMDBFLZQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF2N6O5S/c1-10-6-7-25-29(10)16-12(21)5-4-11-13(8-24-15(11)16)35(30,31)28-20-26-18(32-2)17(19(27-20)33-3)34-9-14(22)23/h4-8,14,24H,9H2,1-3H3,(H,26,27,28).
What are the key properties of 6-chloro-N-[5-(2,2-difluoroethoxy)-4,6-dimethoxypyrimidin-2-yl]-7-(5-methylpyrazol-1-yl)-1H-indole-3-sulfonamide?
6-chloro-N-[5-(2,2-difluoroethoxy)-4,6-dimethoxypyrimidin-2-yl]-7-(5-methylpyrazol-1-yl)-1H-indole-3-sulfonamide has a molecular weight of 528.93 g/mol, XLogP of 3.57, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[5-(2,2-difluoroethoxy)-4,6-dimethoxypyrimidin-2-yl]-7-(5-methylpyrazol-1-yl)-1H-indole-3-sulfonamide is sourced from PubChem (CID 175981651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).