(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(6-cyano-5-methyl-3-pyridinyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

C23H23N5O — CID 89471805

IUPAC(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(6-cyano-5-methyl-3-pyridinyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCc1cc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)cc2)cnc1C#N
InChIInChI=1S/C23H23N5O/c1-14-8-18(13-26-21(14)12-25)16-4-2-15(3-5-16)9-20(11-24)28-23(29)22-17-6-7-19(10-17)27-22/h2-5,8,13,17,19-20,22,27H,6-7,9-10H2,1H3,(H,28,29)/t17-,19+,20-,22-/m0/s1
InChIKeyJKHLHUGYYUUGJH-UFGBVDADSA-N
MW385.47 g/mol
LogP2.62
Rot. Bonds5

About (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(6-cyano-5-methyl-3-pyridinyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(6-cyano-5-methyl-3-pyridinyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 89471805) has the molecular formula C23H23N5O and a molecular weight of 385.47 g/mol. Its IUPAC name is (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(6-cyano-5-methyl-3-pyridinyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(6-cyano-5-methyl-3-pyridinyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID89471805
Molecular FormulaC23H23N5O
Molecular Weight385.47 g/mol
Exact Mass385.19
IUPAC Name(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(6-cyano-5-methyl-3-pyridinyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCc1cc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)cc2)cnc1C#N
InChIInChI=1S/C23H23N5O/c1-14-8-18(13-26-21(14)12-25)16-4-2-15(3-5-16)9-20(11-24)28-23(29)22-17-6-7-19(10-17)27-22/h2-5,8,13,17,19-20,22,27H,6-7,9-10H2,1H3,(H,28,29)/t17-,19+,20-,22-/m0/s1
InChIKeyJKHLHUGYYUUGJH-UFGBVDADSA-N
XLogP2.62
TPSA101.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(6-cyano-5-methyl-3-pyridinyl)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-[4-(6-cyano-5-methyl-3-pyridinyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The IUPAC name of (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(6-cyano-5-methyl-3-pyridinyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 89471805) is (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(6-cyano-5-methyl-3-pyridinyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.
What is the SMILES notation for (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(6-cyano-5-methyl-3-pyridinyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The canonical SMILES for (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(6-cyano-5-methyl-3-pyridinyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is Cc1cc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)cc2)cnc1C#N.
What is the InChIKey of (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(6-cyano-5-methyl-3-pyridinyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is JKHLHUGYYUUGJH-UFGBVDADSA-N. The full InChI is InChI=1S/C23H23N5O/c1-14-8-18(13-26-21(14)12-25)16-4-2-15(3-5-16)9-20(11-24)28-23(29)22-17-6-7-19(10-17)27-22/h2-5,8,13,17,19-20,22,27H,6-7,9-10H2,1H3,(H,28,29)/t17-,19+,20-,22-/m0/s1.
What are the key properties of (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(6-cyano-5-methyl-3-pyridinyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(6-cyano-5-methyl-3-pyridinyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 385.47 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(6-cyano-5-methyl-3-pyridinyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 89471805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).