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

C24H25N5O — CID 89472050

IUPAC(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1-methylindazol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCn1ncc2cc(-c3ccc(C[C@@H](C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)cc3)ccc21
InChIInChI=1S/C24H25N5O/c1-29-22-9-7-17(11-19(22)14-26-29)16-4-2-15(3-5-16)10-21(13-25)28-24(30)23-18-6-8-20(12-18)27-23/h2-5,7,9,11,14,18,20-21,23,27H,6,8,10,12H2,1H3,(H,28,30)/t18-,20+,21-,23-/m0/s1
InChIKeyUZNKDGSVMZWCBV-SQMWVJLWSA-N
MW399.50 g/mol
LogP2.93
Rot. Bonds5

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

(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1-methylindazol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 89472050) has the molecular formula C24H25N5O and a molecular weight of 399.50 g/mol. Its IUPAC name is (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1-methylindazol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1-methylindazol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID89472050
Molecular FormulaC24H25N5O
Molecular Weight399.50 g/mol
Exact Mass399.21
IUPAC Name(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1-methylindazol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCn1ncc2cc(-c3ccc(C[C@@H](C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)cc3)ccc21
InChIInChI=1S/C24H25N5O/c1-29-22-9-7-17(11-19(22)14-26-29)16-4-2-15(3-5-16)10-21(13-25)28-24(30)23-18-6-8-20(12-18)27-23/h2-5,7,9,11,14,18,20-21,23,27H,6,8,10,12H2,1H3,(H,28,30)/t18-,20+,21-,23-/m0/s1
InChIKeyUZNKDGSVMZWCBV-SQMWVJLWSA-N
XLogP2.93
TPSA82.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 52.93
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-(1-methylindazol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The IUPAC name of (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1-methylindazol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 89472050) is (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1-methylindazol-5-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-[4-(1-methylindazol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The canonical SMILES for (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1-methylindazol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is Cn1ncc2cc(-c3ccc(C[C@@H](C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)cc3)ccc21.
What is the InChIKey of (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1-methylindazol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is UZNKDGSVMZWCBV-SQMWVJLWSA-N. The full InChI is InChI=1S/C24H25N5O/c1-29-22-9-7-17(11-19(22)14-26-29)16-4-2-15(3-5-16)10-21(13-25)28-24(30)23-18-6-8-20(12-18)27-23/h2-5,7,9,11,14,18,20-21,23,27H,6,8,10,12H2,1H3,(H,28,30)/t18-,20+,21-,23-/m0/s1.
What are the key properties of (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1-methylindazol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1-methylindazol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 399.50 g/mol, XLogP of 2.93, 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-(1-methylindazol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 89472050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).