(1S,3S,4R)-N-[[2-(azetidin-1-yl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]-4-fluoro-2-(4-fluorophenyl)sulfonyl-3-methylcyclopentane-1-carboxamide

C26H25F5N6O3S — CID 122534026

IUPAC(1S,3S,4R)-N-[[2-(azetidin-1-yl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]-4-fluoro-2-(4-fluorophenyl)sulfonyl-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)nc(N3CCC3)n2)C[C@H]1F
InChIInChI=1S/C26H25F5N6O3S/c1-14-20(28)10-19(22(14)41(39,40)18-5-3-16(27)4-6-18)23(38)32-13-17-9-21(36-25(35-17)37-7-2-8-37)15-11-33-24(34-12-15)26(29,30)31/h3-6,9,11-12,14,19-20,22H,2,7-8,10,13H2,1H3,(H,32,38)/t14-,19+,20+,22?/m0/s1
InChIKeyVMXYWEDYJYBPGA-FOWWUJOGSA-N
MW596.58 g/mol
LogP3.75
Rot. Bonds7

About (1S,3S,4R)-N-[[2-(azetidin-1-yl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]-4-fluoro-2-(4-fluorophenyl)sulfonyl-3-methylcyclopentane-1-carboxamide

(1S,3S,4R)-N-[[2-(azetidin-1-yl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]-4-fluoro-2-(4-fluorophenyl)sulfonyl-3-methylcyclopentane-1-carboxamide (PubChem CID 122534026) has the molecular formula C26H25F5N6O3S and a molecular weight of 596.58 g/mol. Its IUPAC name is (1S,3S,4R)-N-[[2-(azetidin-1-yl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]-4-fluoro-2-(4-fluorophenyl)sulfonyl-3-methylcyclopentane-1-carboxamide.

Molecular Properties

Compound Name(1S,3S,4R)-N-[[2-(azetidin-1-yl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]-4-fluoro-2-(4-fluorophenyl)sulfonyl-3-methylcyclopentane-1-carboxamide
PubChem CID122534026
Molecular FormulaC26H25F5N6O3S
Molecular Weight596.58 g/mol
Exact Mass596.16
IUPAC Name(1S,3S,4R)-N-[[2-(azetidin-1-yl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]-4-fluoro-2-(4-fluorophenyl)sulfonyl-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)nc(N3CCC3)n2)C[C@H]1F
InChIInChI=1S/C26H25F5N6O3S/c1-14-20(28)10-19(22(14)41(39,40)18-5-3-16(27)4-6-18)23(38)32-13-17-9-21(36-25(35-17)37-7-2-8-37)15-11-33-24(34-12-15)26(29,30)31/h3-6,9,11-12,14,19-20,22H,2,7-8,10,13H2,1H3,(H,32,38)/t14-,19+,20+,22?/m0/s1
InChIKeyVMXYWEDYJYBPGA-FOWWUJOGSA-N
XLogP3.75
TPSA118.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.58
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,4R)-N-[[2-(azetidin-1-yl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]-4-fluoro-2-(4-fluorophenyl)sulfonyl-3-methylcyclopentane-1-carboxamide?
The IUPAC name of (1S,3S,4R)-N-[[2-(azetidin-1-yl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]-4-fluoro-2-(4-fluorophenyl)sulfonyl-3-methylcyclopentane-1-carboxamide (CID 122534026) is (1S,3S,4R)-N-[[2-(azetidin-1-yl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]-4-fluoro-2-(4-fluorophenyl)sulfonyl-3-methylcyclopentane-1-carboxamide.
What is the SMILES notation for (1S,3S,4R)-N-[[2-(azetidin-1-yl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]-4-fluoro-2-(4-fluorophenyl)sulfonyl-3-methylcyclopentane-1-carboxamide?
The canonical SMILES for (1S,3S,4R)-N-[[2-(azetidin-1-yl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]-4-fluoro-2-(4-fluorophenyl)sulfonyl-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)nc(N3CCC3)n2)C[C@H]1F.
What is the InChIKey of (1S,3S,4R)-N-[[2-(azetidin-1-yl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]-4-fluoro-2-(4-fluorophenyl)sulfonyl-3-methylcyclopentane-1-carboxamide?
The InChIKey is VMXYWEDYJYBPGA-FOWWUJOGSA-N. The full InChI is InChI=1S/C26H25F5N6O3S/c1-14-20(28)10-19(22(14)41(39,40)18-5-3-16(27)4-6-18)23(38)32-13-17-9-21(36-25(35-17)37-7-2-8-37)15-11-33-24(34-12-15)26(29,30)31/h3-6,9,11-12,14,19-20,22H,2,7-8,10,13H2,1H3,(H,32,38)/t14-,19+,20+,22?/m0/s1.
What are the key properties of (1S,3S,4R)-N-[[2-(azetidin-1-yl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]-4-fluoro-2-(4-fluorophenyl)sulfonyl-3-methylcyclopentane-1-carboxamide?
(1S,3S,4R)-N-[[2-(azetidin-1-yl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]-4-fluoro-2-(4-fluorophenyl)sulfonyl-3-methylcyclopentane-1-carboxamide has a molecular weight of 596.58 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4R)-N-[[2-(azetidin-1-yl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]-4-fluoro-2-(4-fluorophenyl)sulfonyl-3-methylcyclopentane-1-carboxamide is sourced from PubChem (CID 122534026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).