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

C22H20ClF2N7O2S — CID 122702078

IUPAC(2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[4-(2,6-difluorophenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]butane-2-sulfonamide
SMILESCc1cncc(-c2nnc(NS(=O)(=O)[C@@H](C)[C@H](C)c3ncc(Cl)cn3)n2-c2c(F)cccc2F)c1
InChIInChI=1S/C22H20ClF2N7O2S/c1-12-7-15(9-26-8-12)21-29-30-22(32(21)19-17(24)5-4-6-18(19)25)31-35(33,34)14(3)13(2)20-27-10-16(23)11-28-20/h4-11,13-14H,1-3H3,(H,30,31)/t13-,14-/m0/s1
InChIKeyFNYWGTHUMFONSP-KBPBESRZSA-N
MW519.97 g/mol
LogP4.29
Rot. Bonds7

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

(2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[4-(2,6-difluorophenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]butane-2-sulfonamide (PubChem CID 122702078) 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-(5-methyl-3-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-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]butane-2-sulfonamide
PubChem CID122702078
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-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]butane-2-sulfonamide
SMILESCc1cncc(-c2nnc(NS(=O)(=O)[C@@H](C)[C@H](C)c3ncc(Cl)cn3)n2-c2c(F)cccc2F)c1
InChIInChI=1S/C22H20ClF2N7O2S/c1-12-7-15(9-26-8-12)21-29-30-22(32(21)19-17(24)5-4-6-18(19)25)31-35(33,34)14(3)13(2)20-27-10-16(23)11-28-20/h4-11,13-14H,1-3H3,(H,30,31)/t13-,14-/m0/s1
InChIKeyFNYWGTHUMFONSP-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-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]butane-2-sulfonamide with MolForge

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Related Compounds

US10058550, Example 791.0
CID 122701751
US10058550, Example 788.0
CID 122702231
US11020395, Example 94.0
CID 134532186
US10058550, Example 783.0
CID 122701511
US10058550, Example 793.0
CID 122701681
US10058550, Example 677.0
CID 122701758
US10058550, Example 826.0
CID 122701907
US10058550, Example 785.0
CID 122702118
US10058550, Example 795.0
CID 122702128
US10221162, Example 826.0
CID 122702171
US10058550, Example 790.0
CID 122702398
US9845310, Example 737.0
CID 122702609

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[4-(2,6-difluorophenyl)-5-(5-methyl-3-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-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]butane-2-sulfonamide (CID 122702078) is (2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[4-(2,6-difluorophenyl)-5-(5-methyl-3-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-(5-methyl-3-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-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]butane-2-sulfonamide is Cc1cncc(-c2nnc(NS(=O)(=O)[C@@H](C)[C@H](C)c3ncc(Cl)cn3)n2-c2c(F)cccc2F)c1.
What is the InChIKey of (2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[4-(2,6-difluorophenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]butane-2-sulfonamide?
The InChIKey is FNYWGTHUMFONSP-KBPBESRZSA-N. The full InChI is InChI=1S/C22H20ClF2N7O2S/c1-12-7-15(9-26-8-12)21-29-30-22(32(21)19-17(24)5-4-6-18(19)25)31-35(33,34)14(3)13(2)20-27-10-16(23)11-28-20/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-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]butane-2-sulfonamide?
(2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[4-(2,6-difluorophenyl)-5-(5-methyl-3-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-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]butane-2-sulfonamide is sourced from PubChem (CID 122702078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).