(1S,3S,5R,6S)-2-(4-fluorophenyl)sulfonyl-N-[[2-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-6-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide

C25H21F5N4O3S — CID 137409431

IUPAC(1S,3S,5R,6S)-2-(4-fluorophenyl)sulfonyl-N-[[2-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-6-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESC[C@H]1[C@H]2C[C@@H](C(=O)NCc3cc(-c4cnc(C(F)(F)F)nc4)ccc3F)N(S(=O)(=O)c3ccc(F)cc3)[C@@H]12
InChIInChI=1S/C25H21F5N4O3S/c1-13-19-9-21(34(22(13)19)38(36,37)18-5-3-17(26)4-6-18)23(35)31-10-15-8-14(2-7-20(15)27)16-11-32-24(33-12-16)25(28,29)30/h2-8,11-13,19,21-22H,9-10H2,1H3,(H,31,35)/t13-,19+,21-,22-/m0/s1
InChIKeyGWBLHIZLTPLSTP-WIJIMTNCSA-N
MW552.53 g/mol
LogP4.15
Rot. Bonds6

About (1S,3S,5R,6S)-2-(4-fluorophenyl)sulfonyl-N-[[2-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-6-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1S,3S,5R,6S)-2-(4-fluorophenyl)sulfonyl-N-[[2-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-6-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 137409431) has the molecular formula C25H21F5N4O3S and a molecular weight of 552.53 g/mol. Its IUPAC name is (1S,3S,5R,6S)-2-(4-fluorophenyl)sulfonyl-N-[[2-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-6-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1S,3S,5R,6S)-2-(4-fluorophenyl)sulfonyl-N-[[2-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-6-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID137409431
Molecular FormulaC25H21F5N4O3S
Molecular Weight552.53 g/mol
Exact Mass552.13
IUPAC Name(1S,3S,5R,6S)-2-(4-fluorophenyl)sulfonyl-N-[[2-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-6-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESC[C@H]1[C@H]2C[C@@H](C(=O)NCc3cc(-c4cnc(C(F)(F)F)nc4)ccc3F)N(S(=O)(=O)c3ccc(F)cc3)[C@@H]12
InChIInChI=1S/C25H21F5N4O3S/c1-13-19-9-21(34(22(13)19)38(36,37)18-5-3-17(26)4-6-18)23(35)31-10-15-8-14(2-7-20(15)27)16-11-32-24(33-12-16)25(28,29)30/h2-8,11-13,19,21-22H,9-10H2,1H3,(H,31,35)/t13-,19+,21-,22-/m0/s1
InChIKeyGWBLHIZLTPLSTP-WIJIMTNCSA-N
XLogP4.15
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.53
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S,3S,5R,6S)-2-(4-fluorophenyl)sulfonyl-N-[[2-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-6-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,5R,6S)-2-(4-fluorophenyl)sulfonyl-N-[[2-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-6-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1S,3S,5R,6S)-2-(4-fluorophenyl)sulfonyl-N-[[2-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-6-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 137409431) is (1S,3S,5R,6S)-2-(4-fluorophenyl)sulfonyl-N-[[2-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-6-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1S,3S,5R,6S)-2-(4-fluorophenyl)sulfonyl-N-[[2-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-6-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1S,3S,5R,6S)-2-(4-fluorophenyl)sulfonyl-N-[[2-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-6-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is C[C@H]1[C@H]2C[C@@H](C(=O)NCc3cc(-c4cnc(C(F)(F)F)nc4)ccc3F)N(S(=O)(=O)c3ccc(F)cc3)[C@@H]12.
What is the InChIKey of (1S,3S,5R,6S)-2-(4-fluorophenyl)sulfonyl-N-[[2-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-6-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is GWBLHIZLTPLSTP-WIJIMTNCSA-N. The full InChI is InChI=1S/C25H21F5N4O3S/c1-13-19-9-21(34(22(13)19)38(36,37)18-5-3-17(26)4-6-18)23(35)31-10-15-8-14(2-7-20(15)27)16-11-32-24(33-12-16)25(28,29)30/h2-8,11-13,19,21-22H,9-10H2,1H3,(H,31,35)/t13-,19+,21-,22-/m0/s1.
What are the key properties of (1S,3S,5R,6S)-2-(4-fluorophenyl)sulfonyl-N-[[2-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-6-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1S,3S,5R,6S)-2-(4-fluorophenyl)sulfonyl-N-[[2-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-6-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 552.53 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,5R,6S)-2-(4-fluorophenyl)sulfonyl-N-[[2-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-6-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 137409431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).