(1R,3S,4S)-N-[1-cyano-2-[4-(4-cyano-3-methylsulfonylphenyl)-2,6-difluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

C24H22F2N4O3S — CID 90430599

IUPAC(1R,3S,4S)-N-[1-cyano-2-[4-(4-cyano-3-methylsulfonylphenyl)-2,6-difluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCS(=O)(=O)c1cc(-c2cc(F)c(CC(C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c(F)c2)ccc1C#N
InChIInChI=1S/C24H22F2N4O3S/c1-34(32,33)22-9-13(2-3-15(22)11-27)16-7-20(25)19(21(26)8-16)10-18(12-28)30-24(31)23-14-4-5-17(6-14)29-23/h2-3,7-9,14,17-18,23,29H,4-6,10H2,1H3,(H,30,31)/t14-,17+,18?,23-/m0/s1
InChIKeyAPWWFYPMQQAZJM-JRRJEJKYSA-N
MW484.53 g/mol
LogP2.60
Rot. Bonds6

About (1R,3S,4S)-N-[1-cyano-2-[4-(4-cyano-3-methylsulfonylphenyl)-2,6-difluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

(1R,3S,4S)-N-[1-cyano-2-[4-(4-cyano-3-methylsulfonylphenyl)-2,6-difluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 90430599) has the molecular formula C24H22F2N4O3S and a molecular weight of 484.53 g/mol. Its IUPAC name is (1R,3S,4S)-N-[1-cyano-2-[4-(4-cyano-3-methylsulfonylphenyl)-2,6-difluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,4S)-N-[1-cyano-2-[4-(4-cyano-3-methylsulfonylphenyl)-2,6-difluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID90430599
Molecular FormulaC24H22F2N4O3S
Molecular Weight484.53 g/mol
Exact Mass484.14
IUPAC Name(1R,3S,4S)-N-[1-cyano-2-[4-(4-cyano-3-methylsulfonylphenyl)-2,6-difluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCS(=O)(=O)c1cc(-c2cc(F)c(CC(C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c(F)c2)ccc1C#N
InChIInChI=1S/C24H22F2N4O3S/c1-34(32,33)22-9-13(2-3-15(22)11-27)16-7-20(25)19(21(26)8-16)10-18(12-28)30-24(31)23-14-4-5-17(6-14)29-23/h2-3,7-9,14,17-18,23,29H,4-6,10H2,1H3,(H,30,31)/t14-,17+,18?,23-/m0/s1
InChIKeyAPWWFYPMQQAZJM-JRRJEJKYSA-N
XLogP2.60
TPSA122.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.53
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S)-N-[1-cyano-2-[4-(4-cyano-3-methylsulfonylphenyl)-2,6-difluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The IUPAC name of (1R,3S,4S)-N-[1-cyano-2-[4-(4-cyano-3-methylsulfonylphenyl)-2,6-difluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 90430599) is (1R,3S,4S)-N-[1-cyano-2-[4-(4-cyano-3-methylsulfonylphenyl)-2,6-difluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.
What is the SMILES notation for (1R,3S,4S)-N-[1-cyano-2-[4-(4-cyano-3-methylsulfonylphenyl)-2,6-difluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The canonical SMILES for (1R,3S,4S)-N-[1-cyano-2-[4-(4-cyano-3-methylsulfonylphenyl)-2,6-difluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is CS(=O)(=O)c1cc(-c2cc(F)c(CC(C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c(F)c2)ccc1C#N.
What is the InChIKey of (1R,3S,4S)-N-[1-cyano-2-[4-(4-cyano-3-methylsulfonylphenyl)-2,6-difluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is APWWFYPMQQAZJM-JRRJEJKYSA-N. The full InChI is InChI=1S/C24H22F2N4O3S/c1-34(32,33)22-9-13(2-3-15(22)11-27)16-7-20(25)19(21(26)8-16)10-18(12-28)30-24(31)23-14-4-5-17(6-14)29-23/h2-3,7-9,14,17-18,23,29H,4-6,10H2,1H3,(H,30,31)/t14-,17+,18?,23-/m0/s1.
What are the key properties of (1R,3S,4S)-N-[1-cyano-2-[4-(4-cyano-3-methylsulfonylphenyl)-2,6-difluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
(1R,3S,4S)-N-[1-cyano-2-[4-(4-cyano-3-methylsulfonylphenyl)-2,6-difluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 484.53 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S)-N-[1-cyano-2-[4-(4-cyano-3-methylsulfonylphenyl)-2,6-difluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 90430599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).