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

C24H33FN4O — CID 90430473

IUPAC(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(1-propan-2-ylpiperidin-4-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCC(C)N1CCC(c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c(F)c2)CC1
InChIInChI=1S/C24H33FN4O/c1-15(2)29-9-7-16(8-10-29)17-3-4-18(22(25)13-17)11-21(14-26)28-24(30)23-19-5-6-20(12-19)27-23/h3-4,13,15-16,19-21,23,27H,5-12H2,1-2H3,(H,28,30)/t19-,20+,21-,23-/m0/s1
InChIKeyVJGDLRYVNAZRGF-KGSLCBSSSA-N
MW412.55 g/mol
LogP3.10
Rot. Bonds6

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

(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(1-propan-2-ylpiperidin-4-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 90430473) has the molecular formula C24H33FN4O and a molecular weight of 412.55 g/mol. Its IUPAC name is (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(1-propan-2-ylpiperidin-4-yl)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-(1-propan-2-ylpiperidin-4-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID90430473
Molecular FormulaC24H33FN4O
Molecular Weight412.55 g/mol
Exact Mass412.26
IUPAC Name(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(1-propan-2-ylpiperidin-4-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCC(C)N1CCC(c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c(F)c2)CC1
InChIInChI=1S/C24H33FN4O/c1-15(2)29-9-7-16(8-10-29)17-3-4-18(22(25)13-17)11-21(14-26)28-24(30)23-19-5-6-20(12-19)27-23/h3-4,13,15-16,19-21,23,27H,5-12H2,1-2H3,(H,28,30)/t19-,20+,21-,23-/m0/s1
InChIKeyVJGDLRYVNAZRGF-KGSLCBSSSA-N
XLogP3.10
TPSA68.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.55
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(1-propan-2-ylpiperidin-4-yl)phenyl]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-[2-fluoro-4-(1-propan-2-ylpiperidin-4-yl)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-(1-propan-2-ylpiperidin-4-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 90430473) is (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(1-propan-2-ylpiperidin-4-yl)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-(1-propan-2-ylpiperidin-4-yl)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-(1-propan-2-ylpiperidin-4-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is CC(C)N1CCC(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-(1-propan-2-ylpiperidin-4-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is VJGDLRYVNAZRGF-KGSLCBSSSA-N. The full InChI is InChI=1S/C24H33FN4O/c1-15(2)29-9-7-16(8-10-29)17-3-4-18(22(25)13-17)11-21(14-26)28-24(30)23-19-5-6-20(12-19)27-23/h3-4,13,15-16,19-21,23,27H,5-12H2,1-2H3,(H,28,30)/t19-,20+,21-,23-/m0/s1.
What are the key properties of (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(1-propan-2-ylpiperidin-4-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(1-propan-2-ylpiperidin-4-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 412.55 g/mol, XLogP of 3.10, 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-(1-propan-2-ylpiperidin-4-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 90430473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).