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

C22H21F2N7O2S — CID 122701681

IUPAC(2S,3R)-N-[4-(2,6-difluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide
SMILESCc1cnc([C@@H](C)[C@H](C)S(=O)(=O)Nc2nnc(-c3cccnc3)n2-c2c(F)cccc2F)nc1
InChIInChI=1S/C22H21F2N7O2S/c1-13-10-26-20(27-11-13)14(2)15(3)34(32,33)30-22-29-28-21(16-6-5-9-25-12-16)31(22)19-17(23)7-4-8-18(19)24/h4-12,14-15H,1-3H3,(H,29,30)/t14-,15-/m0/s1
InChIKeyRBPZVKFZNAGGPH-GJZGRUSLSA-N
MW485.52 g/mol
LogP3.64
Rot. Bonds7

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

(2S,3R)-N-[4-(2,6-difluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide (PubChem CID 122701681) has the molecular formula C22H21F2N7O2S and a molecular weight of 485.52 g/mol. Its IUPAC name is (2S,3R)-N-[4-(2,6-difluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide.

Molecular Properties

Compound Name(2S,3R)-N-[4-(2,6-difluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide
PubChem CID122701681
Molecular FormulaC22H21F2N7O2S
Molecular Weight485.52 g/mol
Exact Mass485.14
IUPAC Name(2S,3R)-N-[4-(2,6-difluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide
SMILESCc1cnc([C@@H](C)[C@H](C)S(=O)(=O)Nc2nnc(-c3cccnc3)n2-c2c(F)cccc2F)nc1
InChIInChI=1S/C22H21F2N7O2S/c1-13-10-26-20(27-11-13)14(2)15(3)34(32,33)30-22-29-28-21(16-6-5-9-25-12-16)31(22)19-17(23)7-4-8-18(19)24/h4-12,14-15H,1-3H3,(H,29,30)/t14-,15-/m0/s1
InChIKeyRBPZVKFZNAGGPH-GJZGRUSLSA-N
XLogP3.64
TPSA115.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.52
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2S,3R)-N-[4-(2,6-difluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N-[4-(2,6-difluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide?
The IUPAC name of (2S,3R)-N-[4-(2,6-difluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide (CID 122701681) is (2S,3R)-N-[4-(2,6-difluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide.
What is the SMILES notation for (2S,3R)-N-[4-(2,6-difluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide?
The canonical SMILES for (2S,3R)-N-[4-(2,6-difluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide is Cc1cnc([C@@H](C)[C@H](C)S(=O)(=O)Nc2nnc(-c3cccnc3)n2-c2c(F)cccc2F)nc1.
What is the InChIKey of (2S,3R)-N-[4-(2,6-difluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide?
The InChIKey is RBPZVKFZNAGGPH-GJZGRUSLSA-N. The full InChI is InChI=1S/C22H21F2N7O2S/c1-13-10-26-20(27-11-13)14(2)15(3)34(32,33)30-22-29-28-21(16-6-5-9-25-12-16)31(22)19-17(23)7-4-8-18(19)24/h4-12,14-15H,1-3H3,(H,29,30)/t14-,15-/m0/s1.
What are the key properties of (2S,3R)-N-[4-(2,6-difluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide?
(2S,3R)-N-[4-(2,6-difluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide has a molecular weight of 485.52 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-N-[4-(2,6-difluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide is sourced from PubChem (CID 122701681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).