(1S,3S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-3-methylcyclopentane-1-carboxamide

C24H20F6N4O3S — CID 122534034

IUPAC(1S,3S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-3-methylcyclopentane-1-carboxamide
SMILESC[C@@H]1C(S(=O)(=O)c2ccc(F)cc2)[C@H](C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)c(F)cn2)C[C@H]1F
InChIInChI=1S/C24H20F6N4O3S/c1-12-19(26)7-18(21(12)38(36,37)16-4-2-14(25)3-5-16)22(35)32-10-15-6-17(20(27)11-31-15)13-8-33-23(34-9-13)24(28,29)30/h2-6,8-9,11-12,18-19,21H,7,10H2,1H3,(H,32,35)/t12-,18+,19+,21?/m0/s1
InChIKeyIWTGOLOWSGHRRR-ZHCZVECWSA-N
MW558.50 g/mol
LogP4.29
Rot. Bonds6

About (1S,3S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-3-methylcyclopentane-1-carboxamide

(1S,3S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-3-methylcyclopentane-1-carboxamide (PubChem CID 122534034) has the molecular formula C24H20F6N4O3S and a molecular weight of 558.50 g/mol. Its IUPAC name is (1S,3S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-3-methylcyclopentane-1-carboxamide.

Molecular Properties

Compound Name(1S,3S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-3-methylcyclopentane-1-carboxamide
PubChem CID122534034
Molecular FormulaC24H20F6N4O3S
Molecular Weight558.50 g/mol
Exact Mass558.12
IUPAC Name(1S,3S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-3-methylcyclopentane-1-carboxamide
SMILESC[C@@H]1C(S(=O)(=O)c2ccc(F)cc2)[C@H](C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)c(F)cn2)C[C@H]1F
InChIInChI=1S/C24H20F6N4O3S/c1-12-19(26)7-18(21(12)38(36,37)16-4-2-14(25)3-5-16)22(35)32-10-15-6-17(20(27)11-31-15)13-8-33-23(34-9-13)24(28,29)30/h2-6,8-9,11-12,18-19,21H,7,10H2,1H3,(H,32,35)/t12-,18+,19+,21?/m0/s1
InChIKeyIWTGOLOWSGHRRR-ZHCZVECWSA-N
XLogP4.29
TPSA101.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.50
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1S,3S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-3-methylcyclopentane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-3-methylcyclopentane-1-carboxamide?
The IUPAC name of (1S,3S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-3-methylcyclopentane-1-carboxamide (CID 122534034) is (1S,3S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-3-methylcyclopentane-1-carboxamide.
What is the SMILES notation for (1S,3S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-3-methylcyclopentane-1-carboxamide?
The canonical SMILES for (1S,3S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-3-methylcyclopentane-1-carboxamide is C[C@@H]1C(S(=O)(=O)c2ccc(F)cc2)[C@H](C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)c(F)cn2)C[C@H]1F.
What is the InChIKey of (1S,3S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-3-methylcyclopentane-1-carboxamide?
The InChIKey is IWTGOLOWSGHRRR-ZHCZVECWSA-N. The full InChI is InChI=1S/C24H20F6N4O3S/c1-12-19(26)7-18(21(12)38(36,37)16-4-2-14(25)3-5-16)22(35)32-10-15-6-17(20(27)11-31-15)13-8-33-23(34-9-13)24(28,29)30/h2-6,8-9,11-12,18-19,21H,7,10H2,1H3,(H,32,35)/t12-,18+,19+,21?/m0/s1.
What are the key properties of (1S,3S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-3-methylcyclopentane-1-carboxamide?
(1S,3S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-3-methylcyclopentane-1-carboxamide has a molecular weight of 558.50 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-3-methylcyclopentane-1-carboxamide is sourced from PubChem (CID 122534034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).