(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1H-indazol-6-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

C23H23N5O — CID 89471739

IUPAC(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1H-indazol-6-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESN#C[C@H](Cc1ccc(-c2ccc3cn[nH]c3c2)cc1)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2
InChIInChI=1S/C23H23N5O/c24-12-20(27-23(29)22-17-7-8-19(10-17)26-22)9-14-1-3-15(4-2-14)16-5-6-18-13-25-28-21(18)11-16/h1-6,11,13,17,19-20,22,26H,7-10H2,(H,25,28)(H,27,29)/t17-,19+,20-,22-/m0/s1
InChIKeyNMSIXCRGHCOIQZ-UFGBVDADSA-N
MW385.47 g/mol
LogP2.92
Rot. Bonds5

About (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1H-indazol-6-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1H-indazol-6-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 89471739) 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-(1H-indazol-6-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1H-indazol-6-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID89471739
Molecular FormulaC23H23N5O
Molecular Weight385.47 g/mol
Exact Mass385.19
IUPAC Name(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1H-indazol-6-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESN#C[C@H](Cc1ccc(-c2ccc3cn[nH]c3c2)cc1)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2
InChIInChI=1S/C23H23N5O/c24-12-20(27-23(29)22-17-7-8-19(10-17)26-22)9-14-1-3-15(4-2-14)16-5-6-18-13-25-28-21(18)11-16/h1-6,11,13,17,19-20,22,26H,7-10H2,(H,25,28)(H,27,29)/t17-,19+,20-,22-/m0/s1
InChIKeyNMSIXCRGHCOIQZ-UFGBVDADSA-N
XLogP2.92
TPSA93.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1H-indazol-6-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The IUPAC name of (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1H-indazol-6-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 89471739) is (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1H-indazol-6-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-(1H-indazol-6-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The canonical SMILES for (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1H-indazol-6-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is N#C[C@H](Cc1ccc(-c2ccc3cn[nH]c3c2)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-(1H-indazol-6-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is NMSIXCRGHCOIQZ-UFGBVDADSA-N. The full InChI is InChI=1S/C23H23N5O/c24-12-20(27-23(29)22-17-7-8-19(10-17)26-22)9-14-1-3-15(4-2-14)16-5-6-18-13-25-28-21(18)11-16/h1-6,11,13,17,19-20,22,26H,7-10H2,(H,25,28)(H,27,29)/t17-,19+,20-,22-/m0/s1.
What are the key properties of (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1H-indazol-6-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1H-indazol-6-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 385.47 g/mol, XLogP of 2.92, 5 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-(1H-indazol-6-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 89471739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).