(1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-N-[[2-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-3-azabicyclo[3.2.0]heptane-2-carboxamide

C25H21F5N4O3S — CID 134474788

IUPAC(1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-N-[[2-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-3-azabicyclo[3.2.0]heptane-2-carboxamide
SMILESO=C(NCc1cc(-c2cnc(C(F)(F)F)nc2)ccc1F)[C@@H]1[C@H]2CC[C@H]2CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C25H21F5N4O3S/c26-18-3-5-19(6-4-18)38(36,37)34-13-15-1-7-20(15)22(34)23(35)31-10-16-9-14(2-8-21(16)27)17-11-32-24(33-12-17)25(28,29)30/h2-6,8-9,11-12,15,20,22H,1,7,10,13H2,(H,31,35)/t15-,20-,22-/m0/s1
InChIKeyBCODEYSEARISEF-LVWPNOBMSA-N
MW552.53 g/mol
LogP4.16
Rot. Bonds6

About (1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-N-[[2-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-3-azabicyclo[3.2.0]heptane-2-carboxamide

(1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-N-[[2-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-3-azabicyclo[3.2.0]heptane-2-carboxamide (PubChem CID 134474788) has the molecular formula C25H21F5N4O3S and a molecular weight of 552.53 g/mol. Its IUPAC name is (1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-N-[[2-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-3-azabicyclo[3.2.0]heptane-2-carboxamide.

Molecular Properties

Compound Name(1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-N-[[2-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-3-azabicyclo[3.2.0]heptane-2-carboxamide
PubChem CID134474788
Molecular FormulaC25H21F5N4O3S
Molecular Weight552.53 g/mol
Exact Mass552.13
IUPAC Name(1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-N-[[2-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-3-azabicyclo[3.2.0]heptane-2-carboxamide
SMILESO=C(NCc1cc(-c2cnc(C(F)(F)F)nc2)ccc1F)[C@@H]1[C@H]2CC[C@H]2CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C25H21F5N4O3S/c26-18-3-5-19(6-4-18)38(36,37)34-13-15-1-7-20(15)22(34)23(35)31-10-16-9-14(2-8-21(16)27)17-11-32-24(33-12-17)25(28,29)30/h2-6,8-9,11-12,15,20,22H,1,7,10,13H2,(H,31,35)/t15-,20-,22-/m0/s1
InChIKeyBCODEYSEARISEF-LVWPNOBMSA-N
XLogP4.16
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 ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-N-[[2-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-3-azabicyclo[3.2.0]heptane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-N-[[2-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-3-azabicyclo[3.2.0]heptane-2-carboxamide?
The IUPAC name of (1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-N-[[2-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-3-azabicyclo[3.2.0]heptane-2-carboxamide (CID 134474788) is (1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-N-[[2-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-3-azabicyclo[3.2.0]heptane-2-carboxamide.
What is the SMILES notation for (1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-N-[[2-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-3-azabicyclo[3.2.0]heptane-2-carboxamide?
The canonical SMILES for (1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-N-[[2-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-3-azabicyclo[3.2.0]heptane-2-carboxamide is O=C(NCc1cc(-c2cnc(C(F)(F)F)nc2)ccc1F)[C@@H]1[C@H]2CC[C@H]2CN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of (1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-N-[[2-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-3-azabicyclo[3.2.0]heptane-2-carboxamide?
The InChIKey is BCODEYSEARISEF-LVWPNOBMSA-N. The full InChI is InChI=1S/C25H21F5N4O3S/c26-18-3-5-19(6-4-18)38(36,37)34-13-15-1-7-20(15)22(34)23(35)31-10-16-9-14(2-8-21(16)27)17-11-32-24(33-12-17)25(28,29)30/h2-6,8-9,11-12,15,20,22H,1,7,10,13H2,(H,31,35)/t15-,20-,22-/m0/s1.
What are the key properties of (1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-N-[[2-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-3-azabicyclo[3.2.0]heptane-2-carboxamide?
(1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-N-[[2-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-3-azabicyclo[3.2.0]heptane-2-carboxamide has a molecular weight of 552.53 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-N-[[2-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-3-azabicyclo[3.2.0]heptane-2-carboxamide is sourced from PubChem (CID 134474788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).