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

C25H25F4N7O5S — CID 122701505

IUPAC(2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-[6-(2,2,2-trifluoroethoxy)-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(OCC(F)(F)F)n1
InChIInChI=1S/C25H25F4N7O5S/c1-14(22-30-11-16(26)12-31-22)15(2)42(37,38)35-24-34-33-23(17-7-5-10-20(32-17)41-13-25(27,28)29)36(24)21-18(39-3)8-6-9-19(21)40-4/h5-12,14-15H,13H2,1-4H3,(H,34,35)/t14-,15-/m0/s1
InChIKeyMRPMWMQYYHRHKF-GJZGRUSLSA-N
MW611.58 g/mol
LogP4.15
Rot. Bonds11

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

(2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-[6-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-(5-fluoropyrimidin-2-yl)butane-2-sulfonamide (PubChem CID 122701505) has the molecular formula C25H25F4N7O5S and a molecular weight of 611.58 g/mol. Its IUPAC name is (2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-[6-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-(5-fluoropyrimidin-2-yl)butane-2-sulfonamide.

Molecular Properties

Compound Name(2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-[6-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-(5-fluoropyrimidin-2-yl)butane-2-sulfonamide
PubChem CID122701505
Molecular FormulaC25H25F4N7O5S
Molecular Weight611.58 g/mol
Exact Mass611.16
IUPAC Name(2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-[6-(2,2,2-trifluoroethoxy)-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(OCC(F)(F)F)n1
InChIInChI=1S/C25H25F4N7O5S/c1-14(22-30-11-16(26)12-31-22)15(2)42(37,38)35-24-34-33-23(17-7-5-10-20(32-17)41-13-25(27,28)29)36(24)21-18(39-3)8-6-9-19(21)40-4/h5-12,14-15H,13H2,1-4H3,(H,34,35)/t14-,15-/m0/s1
InChIKeyMRPMWMQYYHRHKF-GJZGRUSLSA-N
XLogP4.15
TPSA143.24 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.58
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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

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Related Compounds

Azelaprag
CID 122702529
APJ receptor agonist 8
CID 122701908
US10058550, Example 362.0
CID 122701165
US10058550, Example 808.0
CID 122701170
Yl)-1-(5-fluoro-2-pyrimidinyl)-1-methoxy-2-propanesulfonamide
CID 122701175
US10058550, Example 177.0
CID 122701259
Fluoro-2-pyrimidinyl)-1-methoxy-2-propanesulfonamide
CID 122701272
US10058550, Example 805.0
CID 122701411
US10058550, Example 348.0
CID 122701502
US10058550, Example 207.0
CID 122701548
US10058550, Example 452.0
CID 122701592
US10058550, Example 688.0
CID 122701596

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-[6-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-(5-fluoropyrimidin-2-yl)butane-2-sulfonamide?
The IUPAC name of (2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-[6-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-(5-fluoropyrimidin-2-yl)butane-2-sulfonamide (CID 122701505) is (2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-[6-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-(5-fluoropyrimidin-2-yl)butane-2-sulfonamide.
What is the SMILES notation for (2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-[6-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-(5-fluoropyrimidin-2-yl)butane-2-sulfonamide?
The canonical SMILES for (2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-[6-(2,2,2-trifluoroethoxy)-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(OCC(F)(F)F)n1.
What is the InChIKey of (2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-[6-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-(5-fluoropyrimidin-2-yl)butane-2-sulfonamide?
The InChIKey is MRPMWMQYYHRHKF-GJZGRUSLSA-N. The full InChI is InChI=1S/C25H25F4N7O5S/c1-14(22-30-11-16(26)12-31-22)15(2)42(37,38)35-24-34-33-23(17-7-5-10-20(32-17)41-13-25(27,28)29)36(24)21-18(39-3)8-6-9-19(21)40-4/h5-12,14-15H,13H2,1-4H3,(H,34,35)/t14-,15-/m0/s1.
What are the key properties of (2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-[6-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-(5-fluoropyrimidin-2-yl)butane-2-sulfonamide?
(2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-[6-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-(5-fluoropyrimidin-2-yl)butane-2-sulfonamide has a molecular weight of 611.58 g/mol, XLogP of 4.15, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-[6-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-(5-fluoropyrimidin-2-yl)butane-2-sulfonamide is sourced from PubChem (CID 122701505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).