(2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[4-(2,6-difluorophenyl)-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]butane-2-sulfonamide

C22H20ClF2N7O2S — CID 122702231

IUPAC(2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[4-(2,6-difluorophenyl)-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]butane-2-sulfonamide
SMILESCc1cccc(-c2nnc(NS(=O)(=O)[C@@H](C)[C@H](C)c3ncc(Cl)cn3)n2-c2c(F)cccc2F)n1
InChIInChI=1S/C22H20ClF2N7O2S/c1-12-6-4-9-18(28-12)21-29-30-22(32(21)19-16(24)7-5-8-17(19)25)31-35(33,34)14(3)13(2)20-26-10-15(23)11-27-20/h4-11,13-14H,1-3H3,(H,30,31)/t13-,14-/m0/s1
InChIKeyDRKFHIMMAPBBAN-KBPBESRZSA-N
MW519.97 g/mol
LogP4.29
Rot. Bonds7

About (2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[4-(2,6-difluorophenyl)-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]butane-2-sulfonamide

(2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[4-(2,6-difluorophenyl)-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]butane-2-sulfonamide (PubChem CID 122702231) has the molecular formula C22H20ClF2N7O2S and a molecular weight of 519.97 g/mol. Its IUPAC name is (2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[4-(2,6-difluorophenyl)-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]butane-2-sulfonamide.

Molecular Properties

Compound Name(2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[4-(2,6-difluorophenyl)-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]butane-2-sulfonamide
PubChem CID122702231
Molecular FormulaC22H20ClF2N7O2S
Molecular Weight519.97 g/mol
Exact Mass519.11
IUPAC Name(2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[4-(2,6-difluorophenyl)-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]butane-2-sulfonamide
SMILESCc1cccc(-c2nnc(NS(=O)(=O)[C@@H](C)[C@H](C)c3ncc(Cl)cn3)n2-c2c(F)cccc2F)n1
InChIInChI=1S/C22H20ClF2N7O2S/c1-12-6-4-9-18(28-12)21-29-30-22(32(21)19-16(24)7-5-8-17(19)25)31-35(33,34)14(3)13(2)20-26-10-15(23)11-27-20/h4-11,13-14H,1-3H3,(H,30,31)/t13-,14-/m0/s1
InChIKeyDRKFHIMMAPBBAN-KBPBESRZSA-N
XLogP4.29
TPSA115.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.97
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[4-(2,6-difluorophenyl)-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]butane-2-sulfonamide 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 (2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[4-(2,6-difluorophenyl)-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]butane-2-sulfonamide?
The IUPAC name of (2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[4-(2,6-difluorophenyl)-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]butane-2-sulfonamide (CID 122702231) is (2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[4-(2,6-difluorophenyl)-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]butane-2-sulfonamide.
What is the SMILES notation for (2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[4-(2,6-difluorophenyl)-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]butane-2-sulfonamide?
The canonical SMILES for (2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[4-(2,6-difluorophenyl)-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]butane-2-sulfonamide is Cc1cccc(-c2nnc(NS(=O)(=O)[C@@H](C)[C@H](C)c3ncc(Cl)cn3)n2-c2c(F)cccc2F)n1.
What is the InChIKey of (2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[4-(2,6-difluorophenyl)-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]butane-2-sulfonamide?
The InChIKey is DRKFHIMMAPBBAN-KBPBESRZSA-N. The full InChI is InChI=1S/C22H20ClF2N7O2S/c1-12-6-4-9-18(28-12)21-29-30-22(32(21)19-16(24)7-5-8-17(19)25)31-35(33,34)14(3)13(2)20-26-10-15(23)11-27-20/h4-11,13-14H,1-3H3,(H,30,31)/t13-,14-/m0/s1.
What are the key properties of (2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[4-(2,6-difluorophenyl)-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]butane-2-sulfonamide?
(2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[4-(2,6-difluorophenyl)-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]butane-2-sulfonamide has a molecular weight of 519.97 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[4-(2,6-difluorophenyl)-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]butane-2-sulfonamide is sourced from PubChem (CID 122702231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).