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

C24H26FN7O4S — CID 122701592

IUPAC(2R,3S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]-3-(5-fluoropyrimidin-2-yl)butane-2-sulfonamide
SMILESCOc1cccc(OC)c1-n1c(NS(=O)(=O)[C@H](C)[C@@H](C)c2ncc(F)cn2)nnc1-c1cccc(C)n1
InChIInChI=1S/C24H26FN7O4S/c1-14-8-6-9-18(28-14)23-29-30-24(32(23)21-19(35-4)10-7-11-20(21)36-5)31-37(33,34)16(3)15(2)22-26-12-17(25)13-27-22/h6-13,15-16H,1-5H3,(H,30,31)/t15-,16-/m1/s1
InChIKeyIYOKQZSCXDECMV-HZPDHXFCSA-N
MW527.58 g/mol
LogP3.52
Rot. Bonds9

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

(2R,3S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]-3-(5-fluoropyrimidin-2-yl)butane-2-sulfonamide (PubChem CID 122701592) has the molecular formula C24H26FN7O4S and a molecular weight of 527.58 g/mol. Its IUPAC name is (2R,3S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]-3-(5-fluoropyrimidin-2-yl)butane-2-sulfonamide.

Molecular Properties

Compound Name(2R,3S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]-3-(5-fluoropyrimidin-2-yl)butane-2-sulfonamide
PubChem CID122701592
Molecular FormulaC24H26FN7O4S
Molecular Weight527.58 g/mol
Exact Mass527.18
IUPAC Name(2R,3S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]-3-(5-fluoropyrimidin-2-yl)butane-2-sulfonamide
SMILESCOc1cccc(OC)c1-n1c(NS(=O)(=O)[C@H](C)[C@@H](C)c2ncc(F)cn2)nnc1-c1cccc(C)n1
InChIInChI=1S/C24H26FN7O4S/c1-14-8-6-9-18(28-14)23-29-30-24(32(23)21-19(35-4)10-7-11-20(21)36-5)31-37(33,34)16(3)15(2)22-26-12-17(25)13-27-22/h6-13,15-16H,1-5H3,(H,30,31)/t15-,16-/m1/s1
InChIKeyIYOKQZSCXDECMV-HZPDHXFCSA-N
XLogP3.52
TPSA134.01 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.58
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (2R,3S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]-3-(5-fluoropyrimidin-2-yl)butane-2-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]-3-(5-fluoropyrimidin-2-yl)butane-2-sulfonamide?
The IUPAC name of (2R,3S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]-3-(5-fluoropyrimidin-2-yl)butane-2-sulfonamide (CID 122701592) is (2R,3S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]-3-(5-fluoropyrimidin-2-yl)butane-2-sulfonamide.
What is the SMILES notation for (2R,3S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]-3-(5-fluoropyrimidin-2-yl)butane-2-sulfonamide?
The canonical SMILES for (2R,3S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]-3-(5-fluoropyrimidin-2-yl)butane-2-sulfonamide is COc1cccc(OC)c1-n1c(NS(=O)(=O)[C@H](C)[C@@H](C)c2ncc(F)cn2)nnc1-c1cccc(C)n1.
What is the InChIKey of (2R,3S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]-3-(5-fluoropyrimidin-2-yl)butane-2-sulfonamide?
The InChIKey is IYOKQZSCXDECMV-HZPDHXFCSA-N. The full InChI is InChI=1S/C24H26FN7O4S/c1-14-8-6-9-18(28-14)23-29-30-24(32(23)21-19(35-4)10-7-11-20(21)36-5)31-37(33,34)16(3)15(2)22-26-12-17(25)13-27-22/h6-13,15-16H,1-5H3,(H,30,31)/t15-,16-/m1/s1.
What are the key properties of (2R,3S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]-3-(5-fluoropyrimidin-2-yl)butane-2-sulfonamide?
(2R,3S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]-3-(5-fluoropyrimidin-2-yl)butane-2-sulfonamide has a molecular weight of 527.58 g/mol, XLogP of 3.52, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]-3-(5-fluoropyrimidin-2-yl)butane-2-sulfonamide is sourced from PubChem (CID 122701592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).