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

C21H22F2N8O2S — CID 134541971

IUPAC(2S,3R)-N-[4-(2,6-difluorophenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-3-(5-methylpyrazin-2-yl)butane-2-sulfonamide
SMILESCc1cnc([C@@H](C)[C@H](C)S(=O)(=O)Nc2nnc(-c3ccn(C)n3)n2-c2c(F)cccc2F)cn1
InChIInChI=1S/C21H22F2N8O2S/c1-12-10-25-18(11-24-12)13(2)14(3)34(32,33)29-21-27-26-20(17-8-9-30(4)28-17)31(21)19-15(22)6-5-7-16(19)23/h5-11,13-14H,1-4H3,(H,27,29)/t13-,14-/m0/s1
InChIKeyCWEHMQAFXFEYRO-KBPBESRZSA-N
MW488.52 g/mol
LogP2.98
Rot. Bonds7

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

(2S,3R)-N-[4-(2,6-difluorophenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-3-(5-methylpyrazin-2-yl)butane-2-sulfonamide (PubChem CID 134541971) has the molecular formula C21H22F2N8O2S and a molecular weight of 488.52 g/mol. Its IUPAC name is (2S,3R)-N-[4-(2,6-difluorophenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-3-(5-methylpyrazin-2-yl)butane-2-sulfonamide.

Molecular Properties

Compound Name(2S,3R)-N-[4-(2,6-difluorophenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-3-(5-methylpyrazin-2-yl)butane-2-sulfonamide
PubChem CID134541971
Molecular FormulaC21H22F2N8O2S
Molecular Weight488.52 g/mol
Exact Mass488.16
IUPAC Name(2S,3R)-N-[4-(2,6-difluorophenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-3-(5-methylpyrazin-2-yl)butane-2-sulfonamide
SMILESCc1cnc([C@@H](C)[C@H](C)S(=O)(=O)Nc2nnc(-c3ccn(C)n3)n2-c2c(F)cccc2F)cn1
InChIInChI=1S/C21H22F2N8O2S/c1-12-10-25-18(11-24-12)13(2)14(3)34(32,33)29-21-27-26-20(17-8-9-30(4)28-17)31(21)19-15(22)6-5-7-16(19)23/h5-11,13-14H,1-4H3,(H,27,29)/t13-,14-/m0/s1
InChIKeyCWEHMQAFXFEYRO-KBPBESRZSA-N
XLogP2.98
TPSA120.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.52
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-[4-(2,6-difluorophenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-3-(5-methylpyrazin-2-yl)butane-2-sulfonamide
CID 134541972
N-[4-(2,6-difluorophenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide
CID 140771221
(1R,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-(5-fluoro-2-pyridinyl)-1-hydroxypropane-2-sulfonamide
CID 134542540
N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-(5-methylpyrazin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide
CID 134542364
(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-1-hydroxypropane-2-sulfonamide
CID 134542554
3-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]butane-2-sulfonamide
CID 134541070
N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-1-methoxypropane-2-sulfonamide
CID 134541489
(2R,3R)-N-[4-(2,6-difluorophenyl)-5-[6-(methylamino)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide
CID 135369601
N-[5-cyclobutyl-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-3-(5-methylpyrazin-2-yl)butane-2-sulfonamide
CID 139508979
(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-ethoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
CID 134541207
1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
CID 134541529
1-(5-cyanopyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
CID 134541798

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N-[4-(2,6-difluorophenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-3-(5-methylpyrazin-2-yl)butane-2-sulfonamide?
The IUPAC name of (2S,3R)-N-[4-(2,6-difluorophenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-3-(5-methylpyrazin-2-yl)butane-2-sulfonamide (CID 134541971) is (2S,3R)-N-[4-(2,6-difluorophenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-3-(5-methylpyrazin-2-yl)butane-2-sulfonamide.
What is the SMILES notation for (2S,3R)-N-[4-(2,6-difluorophenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-3-(5-methylpyrazin-2-yl)butane-2-sulfonamide?
The canonical SMILES for (2S,3R)-N-[4-(2,6-difluorophenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-3-(5-methylpyrazin-2-yl)butane-2-sulfonamide is Cc1cnc([C@@H](C)[C@H](C)S(=O)(=O)Nc2nnc(-c3ccn(C)n3)n2-c2c(F)cccc2F)cn1.
What is the InChIKey of (2S,3R)-N-[4-(2,6-difluorophenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-3-(5-methylpyrazin-2-yl)butane-2-sulfonamide?
The InChIKey is CWEHMQAFXFEYRO-KBPBESRZSA-N. The full InChI is InChI=1S/C21H22F2N8O2S/c1-12-10-25-18(11-24-12)13(2)14(3)34(32,33)29-21-27-26-20(17-8-9-30(4)28-17)31(21)19-15(22)6-5-7-16(19)23/h5-11,13-14H,1-4H3,(H,27,29)/t13-,14-/m0/s1.
What are the key properties of (2S,3R)-N-[4-(2,6-difluorophenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-3-(5-methylpyrazin-2-yl)butane-2-sulfonamide?
(2S,3R)-N-[4-(2,6-difluorophenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-3-(5-methylpyrazin-2-yl)butane-2-sulfonamide has a molecular weight of 488.52 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-N-[4-(2,6-difluorophenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-3-(5-methylpyrazin-2-yl)butane-2-sulfonamide is sourced from PubChem (CID 134541971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).