(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[3-(2,2-difluoroethoxy)-4-methylsulfonylphenyl]-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

C25H26F3N3O4S — CID 90430228

IUPAC(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[3-(2,2-difluoroethoxy)-4-methylsulfonylphenyl]-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCS(=O)(=O)c1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c(F)c2)cc1OCC(F)F
InChIInChI=1S/C25H26F3N3O4S/c1-36(33,34)22-7-5-15(11-21(22)35-13-23(27)28)14-2-3-16(20(26)10-14)8-19(12-29)31-25(32)24-17-4-6-18(9-17)30-24/h2-3,5,7,10-11,17-19,23-24,30H,4,6,8-9,13H2,1H3,(H,31,32)/t17-,18+,19-,24-/m0/s1
InChIKeyFJAZHJZGIXPLOY-YDLHNXBPSA-N
MW521.56 g/mol
LogP3.23
Rot. Bonds9

About (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[3-(2,2-difluoroethoxy)-4-methylsulfonylphenyl]-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[3-(2,2-difluoroethoxy)-4-methylsulfonylphenyl]-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 90430228) has the molecular formula C25H26F3N3O4S and a molecular weight of 521.56 g/mol. Its IUPAC name is (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[3-(2,2-difluoroethoxy)-4-methylsulfonylphenyl]-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[3-(2,2-difluoroethoxy)-4-methylsulfonylphenyl]-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID90430228
Molecular FormulaC25H26F3N3O4S
Molecular Weight521.56 g/mol
Exact Mass521.16
IUPAC Name(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[3-(2,2-difluoroethoxy)-4-methylsulfonylphenyl]-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCS(=O)(=O)c1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c(F)c2)cc1OCC(F)F
InChIInChI=1S/C25H26F3N3O4S/c1-36(33,34)22-7-5-15(11-21(22)35-13-23(27)28)14-2-3-16(20(26)10-14)8-19(12-29)31-25(32)24-17-4-6-18(9-17)30-24/h2-3,5,7,10-11,17-19,23-24,30H,4,6,8-9,13H2,1H3,(H,31,32)/t17-,18+,19-,24-/m0/s1
InChIKeyFJAZHJZGIXPLOY-YDLHNXBPSA-N
XLogP3.23
TPSA108.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.56
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[3-(2,2-difluoroethoxy)-4-methylsulfonylphenyl]-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[3-(2,2-difluoroethoxy)-4-methylsulfonylphenyl]-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The IUPAC name of (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[3-(2,2-difluoroethoxy)-4-methylsulfonylphenyl]-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 90430228) is (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[3-(2,2-difluoroethoxy)-4-methylsulfonylphenyl]-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.
What is the SMILES notation for (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[3-(2,2-difluoroethoxy)-4-methylsulfonylphenyl]-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The canonical SMILES for (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[3-(2,2-difluoroethoxy)-4-methylsulfonylphenyl]-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is CS(=O)(=O)c1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c(F)c2)cc1OCC(F)F.
What is the InChIKey of (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[3-(2,2-difluoroethoxy)-4-methylsulfonylphenyl]-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is FJAZHJZGIXPLOY-YDLHNXBPSA-N. The full InChI is InChI=1S/C25H26F3N3O4S/c1-36(33,34)22-7-5-15(11-21(22)35-13-23(27)28)14-2-3-16(20(26)10-14)8-19(12-29)31-25(32)24-17-4-6-18(9-17)30-24/h2-3,5,7,10-11,17-19,23-24,30H,4,6,8-9,13H2,1H3,(H,31,32)/t17-,18+,19-,24-/m0/s1.
What are the key properties of (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[3-(2,2-difluoroethoxy)-4-methylsulfonylphenyl]-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[3-(2,2-difluoroethoxy)-4-methylsulfonylphenyl]-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 521.56 g/mol, XLogP of 3.23, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[3-(2,2-difluoroethoxy)-4-methylsulfonylphenyl]-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 90430228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).