6-chloro-N-[5-(2,2-difluoroethoxy)-4-methoxy-6-methylpyrimidin-2-yl]-7-(3-fluoropyrazol-1-yl)-1H-indole-3-sulfinamide;ethane

C21H22ClF3N6O3S — CID 170742732

IUPAC6-chloro-N-[5-(2,2-difluoroethoxy)-4-methoxy-6-methylpyrimidin-2-yl]-7-(3-fluoropyrazol-1-yl)-1H-indole-3-sulfinamide;ethane
SMILESCC.COc1nc(NS(=O)c2c[nH]c3c(-n4ccc(F)n4)c(Cl)ccc23)nc(C)c1OCC(F)F
InChIInChI=1S/C19H16ClF3N6O3S.C2H6/c1-9-17(32-8-13(21)22)18(31-2)26-19(25-9)28-33(30)12-7-24-15-10(12)3-4-11(20)16(15)29-6-5-14(23)27-29;1-2/h3-7,13,24H,8H2,1-2H3,(H,25,26,28);1-2H3
InChIKeyHBZOZCUDKWMWQH-UHFFFAOYSA-N
MW530.96 g/mol
LogP5.06
Rot. Bonds8

About 6-chloro-N-[5-(2,2-difluoroethoxy)-4-methoxy-6-methylpyrimidin-2-yl]-7-(3-fluoropyrazol-1-yl)-1H-indole-3-sulfinamide;ethane

6-chloro-N-[5-(2,2-difluoroethoxy)-4-methoxy-6-methylpyrimidin-2-yl]-7-(3-fluoropyrazol-1-yl)-1H-indole-3-sulfinamide;ethane (PubChem CID 170742732) has the molecular formula C21H22ClF3N6O3S and a molecular weight of 530.96 g/mol. Its IUPAC name is 6-chloro-N-[5-(2,2-difluoroethoxy)-4-methoxy-6-methylpyrimidin-2-yl]-7-(3-fluoropyrazol-1-yl)-1H-indole-3-sulfinamide;ethane.

Molecular Properties

Compound Name6-chloro-N-[5-(2,2-difluoroethoxy)-4-methoxy-6-methylpyrimidin-2-yl]-7-(3-fluoropyrazol-1-yl)-1H-indole-3-sulfinamide;ethane
PubChem CID170742732
Molecular FormulaC21H22ClF3N6O3S
Molecular Weight530.96 g/mol
Exact Mass530.11
IUPAC Name6-chloro-N-[5-(2,2-difluoroethoxy)-4-methoxy-6-methylpyrimidin-2-yl]-7-(3-fluoropyrazol-1-yl)-1H-indole-3-sulfinamide;ethane
SMILESCC.COc1nc(NS(=O)c2c[nH]c3c(-n4ccc(F)n4)c(Cl)ccc23)nc(C)c1OCC(F)F
InChIInChI=1S/C19H16ClF3N6O3S.C2H6/c1-9-17(32-8-13(21)22)18(31-2)26-19(25-9)28-33(30)12-7-24-15-10(12)3-4-11(20)16(15)29-6-5-14(23)27-29;1-2/h3-7,13,24H,8H2,1-2H3,(H,25,26,28);1-2H3
InChIKeyHBZOZCUDKWMWQH-UHFFFAOYSA-N
XLogP5.06
TPSA106.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.96
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-chloro-N-[5-(2,2-difluoroethoxy)-4-methoxy-6-methylpyrimidin-2-yl]-7-(3-fluoropyrazol-1-yl)-1H-indole-3-sulfinamide;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[5-(2,2-difluoroethoxy)-4-methoxy-6-methylpyrimidin-2-yl]-7-(3-fluoropyrazol-1-yl)-1H-indole-3-sulfinamide;ethane?
The IUPAC name of 6-chloro-N-[5-(2,2-difluoroethoxy)-4-methoxy-6-methylpyrimidin-2-yl]-7-(3-fluoropyrazol-1-yl)-1H-indole-3-sulfinamide;ethane (CID 170742732) is 6-chloro-N-[5-(2,2-difluoroethoxy)-4-methoxy-6-methylpyrimidin-2-yl]-7-(3-fluoropyrazol-1-yl)-1H-indole-3-sulfinamide;ethane.
What is the SMILES notation for 6-chloro-N-[5-(2,2-difluoroethoxy)-4-methoxy-6-methylpyrimidin-2-yl]-7-(3-fluoropyrazol-1-yl)-1H-indole-3-sulfinamide;ethane?
The canonical SMILES for 6-chloro-N-[5-(2,2-difluoroethoxy)-4-methoxy-6-methylpyrimidin-2-yl]-7-(3-fluoropyrazol-1-yl)-1H-indole-3-sulfinamide;ethane is CC.COc1nc(NS(=O)c2c[nH]c3c(-n4ccc(F)n4)c(Cl)ccc23)nc(C)c1OCC(F)F.
What is the InChIKey of 6-chloro-N-[5-(2,2-difluoroethoxy)-4-methoxy-6-methylpyrimidin-2-yl]-7-(3-fluoropyrazol-1-yl)-1H-indole-3-sulfinamide;ethane?
The InChIKey is HBZOZCUDKWMWQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF3N6O3S.C2H6/c1-9-17(32-8-13(21)22)18(31-2)26-19(25-9)28-33(30)12-7-24-15-10(12)3-4-11(20)16(15)29-6-5-14(23)27-29;1-2/h3-7,13,24H,8H2,1-2H3,(H,25,26,28);1-2H3.
What are the key properties of 6-chloro-N-[5-(2,2-difluoroethoxy)-4-methoxy-6-methylpyrimidin-2-yl]-7-(3-fluoropyrazol-1-yl)-1H-indole-3-sulfinamide;ethane?
6-chloro-N-[5-(2,2-difluoroethoxy)-4-methoxy-6-methylpyrimidin-2-yl]-7-(3-fluoropyrazol-1-yl)-1H-indole-3-sulfinamide;ethane has a molecular weight of 530.96 g/mol, XLogP of 5.06, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[5-(2,2-difluoroethoxy)-4-methoxy-6-methylpyrimidin-2-yl]-7-(3-fluoropyrazol-1-yl)-1H-indole-3-sulfinamide;ethane is sourced from PubChem (CID 170742732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).