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

C22H21N5O — CID 89472051

IUPAC(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(5-cyano-2-pyridinyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESN#Cc1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)cc2)nc1
InChIInChI=1S/C22H21N5O/c23-11-15-3-8-20(25-13-15)16-4-1-14(2-5-16)9-19(12-24)27-22(28)21-17-6-7-18(10-17)26-21/h1-5,8,13,17-19,21,26H,6-7,9-10H2,(H,27,28)/t17-,18+,19-,21-/m0/s1
InChIKeySHSQXBQWJXJSEZ-JTJHWIPRSA-N
MW371.44 g/mol
LogP2.31
Rot. Bonds5

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

(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(5-cyano-2-pyridinyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 89472051) has the molecular formula C22H21N5O and a molecular weight of 371.44 g/mol. Its IUPAC name is (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(5-cyano-2-pyridinyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(5-cyano-2-pyridinyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID89472051
Molecular FormulaC22H21N5O
Molecular Weight371.44 g/mol
Exact Mass371.17
IUPAC Name(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(5-cyano-2-pyridinyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESN#Cc1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)cc2)nc1
InChIInChI=1S/C22H21N5O/c23-11-15-3-8-20(25-13-15)16-4-1-14(2-5-16)9-19(12-24)27-22(28)21-17-6-7-18(10-17)26-21/h1-5,8,13,17-19,21,26H,6-7,9-10H2,(H,27,28)/t17-,18+,19-,21-/m0/s1
InChIKeySHSQXBQWJXJSEZ-JTJHWIPRSA-N
XLogP2.31
TPSA101.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(5-cyano-2-pyridinyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The IUPAC name of (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(5-cyano-2-pyridinyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 89472051) is (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(5-cyano-2-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-(5-cyano-2-pyridinyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The canonical SMILES for (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(5-cyano-2-pyridinyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is N#Cc1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)cc2)nc1.
What is the InChIKey of (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(5-cyano-2-pyridinyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is SHSQXBQWJXJSEZ-JTJHWIPRSA-N. The full InChI is InChI=1S/C22H21N5O/c23-11-15-3-8-20(25-13-15)16-4-1-14(2-5-16)9-19(12-24)27-22(28)21-17-6-7-18(10-17)26-21/h1-5,8,13,17-19,21,26H,6-7,9-10H2,(H,27,28)/t17-,18+,19-,21-/m0/s1.
What are the key properties of (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(5-cyano-2-pyridinyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(5-cyano-2-pyridinyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 371.44 g/mol, XLogP of 2.31, 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-(5-cyano-2-pyridinyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 89472051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).