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

C25H25N5O — CID 89471802

IUPAC(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[4-(1H-pyrazol-5-yl)phenyl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESN#C[C@H](Cc1ccc(-c2ccc(-c3ccn[nH]3)cc2)cc1)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2
InChIInChI=1S/C25H25N5O/c26-15-22(29-25(31)24-20-9-10-21(14-20)28-24)13-16-1-3-17(4-2-16)18-5-7-19(8-6-18)23-11-12-27-30-23/h1-8,11-12,20-22,24,28H,9-10,13-14H2,(H,27,30)(H,29,31)/t20-,21+,22-,24-/m0/s1
InChIKeyRFDMGVXNLDFNSS-KHUIQGCPSA-N
MW411.51 g/mol
LogP3.44
Rot. Bonds6

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

(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[4-(1H-pyrazol-5-yl)phenyl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 89471802) has the molecular formula C25H25N5O and a molecular weight of 411.51 g/mol. Its IUPAC name is (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[4-(1H-pyrazol-5-yl)phenyl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[4-(1H-pyrazol-5-yl)phenyl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID89471802
Molecular FormulaC25H25N5O
Molecular Weight411.51 g/mol
Exact Mass411.21
IUPAC Name(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[4-(1H-pyrazol-5-yl)phenyl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESN#C[C@H](Cc1ccc(-c2ccc(-c3ccn[nH]3)cc2)cc1)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2
InChIInChI=1S/C25H25N5O/c26-15-22(29-25(31)24-20-9-10-21(14-20)28-24)13-16-1-3-17(4-2-16)18-5-7-19(8-6-18)23-11-12-27-30-23/h1-8,11-12,20-22,24,28H,9-10,13-14H2,(H,27,30)(H,29,31)/t20-,21+,22-,24-/m0/s1
InChIKeyRFDMGVXNLDFNSS-KHUIQGCPSA-N
XLogP3.44
TPSA93.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[4-(1H-pyrazol-5-yl)phenyl]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-[4-(1H-pyrazol-5-yl)phenyl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The IUPAC name of (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[4-(1H-pyrazol-5-yl)phenyl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 89471802) is (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[4-(1H-pyrazol-5-yl)phenyl]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-[4-(1H-pyrazol-5-yl)phenyl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The canonical SMILES for (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[4-(1H-pyrazol-5-yl)phenyl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is N#C[C@H](Cc1ccc(-c2ccc(-c3ccn[nH]3)cc2)cc1)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2.
What is the InChIKey of (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[4-(1H-pyrazol-5-yl)phenyl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is RFDMGVXNLDFNSS-KHUIQGCPSA-N. The full InChI is InChI=1S/C25H25N5O/c26-15-22(29-25(31)24-20-9-10-21(14-20)28-24)13-16-1-3-17(4-2-16)18-5-7-19(8-6-18)23-11-12-27-30-23/h1-8,11-12,20-22,24,28H,9-10,13-14H2,(H,27,30)(H,29,31)/t20-,21+,22-,24-/m0/s1.
What are the key properties of (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[4-(1H-pyrazol-5-yl)phenyl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[4-(1H-pyrazol-5-yl)phenyl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 411.51 g/mol, XLogP of 3.44, 6 rotatable bonds, 3 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-[4-(1H-pyrazol-5-yl)phenyl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 89471802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).