(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(4-methylsulfinylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

C23H24FN3O2S — CID 90430661

IUPAC(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(4-methylsulfinylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCS(=O)c1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c(F)c2)cc1
InChIInChI=1S/C23H24FN3O2S/c1-30(29)20-8-5-14(6-9-20)15-2-3-16(21(24)12-15)10-19(13-25)27-23(28)22-17-4-7-18(11-17)26-22/h2-3,5-6,8-9,12,17-19,22,26H,4,7,10-11H2,1H3,(H,27,28)/t17-,18+,19-,22-,30?/m0/s1
InChIKeySDOAKBZNSFVUJC-NVFJITABSA-N
MW425.53 g/mol
LogP2.92
Rot. Bonds6

About (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(4-methylsulfinylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(4-methylsulfinylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 90430661) has the molecular formula C23H24FN3O2S and a molecular weight of 425.53 g/mol. Its IUPAC name is (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(4-methylsulfinylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(4-methylsulfinylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID90430661
Molecular FormulaC23H24FN3O2S
Molecular Weight425.53 g/mol
Exact Mass425.16
IUPAC Name(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(4-methylsulfinylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCS(=O)c1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c(F)c2)cc1
InChIInChI=1S/C23H24FN3O2S/c1-30(29)20-8-5-14(6-9-20)15-2-3-16(21(24)12-15)10-19(13-25)27-23(28)22-17-4-7-18(11-17)26-22/h2-3,5-6,8-9,12,17-19,22,26H,4,7,10-11H2,1H3,(H,27,28)/t17-,18+,19-,22-,30?/m0/s1
InChIKeySDOAKBZNSFVUJC-NVFJITABSA-N
XLogP2.92
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(4-methylsulfinylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The IUPAC name of (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(4-methylsulfinylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 90430661) is (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(4-methylsulfinylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.
What is the SMILES notation for (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(4-methylsulfinylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The canonical SMILES for (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(4-methylsulfinylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is CS(=O)c1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c(F)c2)cc1.
What is the InChIKey of (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(4-methylsulfinylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is SDOAKBZNSFVUJC-NVFJITABSA-N. The full InChI is InChI=1S/C23H24FN3O2S/c1-30(29)20-8-5-14(6-9-20)15-2-3-16(21(24)12-15)10-19(13-25)27-23(28)22-17-4-7-18(11-17)26-22/h2-3,5-6,8-9,12,17-19,22,26H,4,7,10-11H2,1H3,(H,27,28)/t17-,18+,19-,22-,30?/m0/s1.
What are the key properties of (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(4-methylsulfinylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(4-methylsulfinylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 425.53 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(4-methylsulfinylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 90430661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).