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

C23H31FN4O — CID 90430343

IUPAC(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1-ethylpiperidin-4-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCCN1CCC(c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c(F)c2)CC1
InChIInChI=1S/C23H31FN4O/c1-2-28-9-7-15(8-10-28)16-3-4-17(21(24)13-16)11-20(14-25)27-23(29)22-18-5-6-19(12-18)26-22/h3-4,13,15,18-20,22,26H,2,5-12H2,1H3,(H,27,29)/t18-,19+,20-,22-/m0/s1
InChIKeyKZEDFSYJDOOQDK-IIZPIQPGSA-N
MW398.53 g/mol
LogP2.72
Rot. Bonds6

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

(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1-ethylpiperidin-4-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 90430343) has the molecular formula C23H31FN4O and a molecular weight of 398.53 g/mol. Its IUPAC name is (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1-ethylpiperidin-4-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1-ethylpiperidin-4-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID90430343
Molecular FormulaC23H31FN4O
Molecular Weight398.53 g/mol
Exact Mass398.25
IUPAC Name(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1-ethylpiperidin-4-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCCN1CCC(c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c(F)c2)CC1
InChIInChI=1S/C23H31FN4O/c1-2-28-9-7-15(8-10-28)16-3-4-17(21(24)13-16)11-20(14-25)27-23(29)22-18-5-6-19(12-18)26-22/h3-4,13,15,18-20,22,26H,2,5-12H2,1H3,(H,27,29)/t18-,19+,20-,22-/m0/s1
InChIKeyKZEDFSYJDOOQDK-IIZPIQPGSA-N
XLogP2.72
TPSA68.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

(2S)-1-[(2S)-2-amino-3-[4-(2,4-difluorophenyl)phenyl]propanoyl]pyrrolidine-2-carbonitrile
CID 11595565
(2S)-1-[(2S)-2-amino-3-[4-(4-fluorophenyl)phenyl]propanoyl]pyrrolidine-2-carbonitrile
CID 23645376
(2S)-1-[(2S)-2-amino-3-[4-(2-fluorophenyl)phenyl]propanoyl]pyrrolidine-2-carbonitrile
CID 23645377
(2S)-1-{[(2S,4S)-4-phenyl-2-pyrrolidinyl]carbonyl}-2-pyrrolidinecarbonitrile
CID 10086451
(2S)-1-{[(2S,4R)-4-phenyl-2-pyrrolidinyl]carbonyl}-2-pyrrolidinecarbonitrile
CID 44429127
(2S,3aS,6aS)-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxamide
CID 164610837
(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 90430713
(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(1'-methylspiro[1,2-dihydroindene-3,4'-piperidine]-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 124184929
(1R,3S,4S)-N-[(1S)-1-cyano-2-(2-fluoro-4-spiro[1,2-dihydroindene-3,4'-piperidine]-5-ylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 124184937
(2S,4R)-N-((S)-1-cyano-2-phenylethyl)-4-fluoro-4-phenylpyrrolidine-2-carboxamide
CID 46882866
(1S,3S,5S)-2-[(2S)-2-amino-2-[1-(2-phenylacetyl)piperidin-4-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 71566832
(2S,4S)-1-[(2S)-2-amino-3-(4-methylphenyl)propanoyl]-4-fluoropyrrolidine-2-carbonitrile
CID 72697357

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1-ethylpiperidin-4-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The IUPAC name of (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1-ethylpiperidin-4-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 90430343) is (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1-ethylpiperidin-4-yl)-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-(1-ethylpiperidin-4-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The canonical SMILES for (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1-ethylpiperidin-4-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is CCN1CCC(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-[4-(1-ethylpiperidin-4-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is KZEDFSYJDOOQDK-IIZPIQPGSA-N. The full InChI is InChI=1S/C23H31FN4O/c1-2-28-9-7-15(8-10-28)16-3-4-17(21(24)13-16)11-20(14-25)27-23(29)22-18-5-6-19(12-18)26-22/h3-4,13,15,18-20,22,26H,2,5-12H2,1H3,(H,27,29)/t18-,19+,20-,22-/m0/s1.
What are the key properties of (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1-ethylpiperidin-4-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1-ethylpiperidin-4-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 398.53 g/mol, XLogP of 2.72, 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-[4-(1-ethylpiperidin-4-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 90430343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).