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

C26H26N8O — CID 89471969

IUPAC(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[4-(3-methyl-2H-indazol-5-yl)triazol-1-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCc1[nH]nc2ccc(-c3cn(-c4ccc(C[C@@H](C#N)NC(=O)[C@H]5N[C@@H]6CC[C@H]5C6)cc4)nn3)cc12
InChIInChI=1S/C26H26N8O/c1-15-22-12-17(5-9-23(22)31-30-15)24-14-34(33-32-24)21-7-2-16(3-8-21)10-20(13-27)29-26(35)25-18-4-6-19(11-18)28-25/h2-3,5,7-9,12,14,18-20,25,28H,4,6,10-11H2,1H3,(H,29,35)(H,30,31)/t18-,19+,20-,25-/m0/s1
InChIKeyKAUIGWKBDIPQAI-ZDQHKECQSA-N
MW466.55 g/mol
LogP2.81
Rot. Bonds6

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

(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[4-(3-methyl-2H-indazol-5-yl)triazol-1-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 89471969) has the molecular formula C26H26N8O and a molecular weight of 466.55 g/mol. Its IUPAC name is (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[4-(3-methyl-2H-indazol-5-yl)triazol-1-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[4-(3-methyl-2H-indazol-5-yl)triazol-1-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID89471969
Molecular FormulaC26H26N8O
Molecular Weight466.55 g/mol
Exact Mass466.22
IUPAC Name(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[4-(3-methyl-2H-indazol-5-yl)triazol-1-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCc1[nH]nc2ccc(-c3cn(-c4ccc(C[C@@H](C#N)NC(=O)[C@H]5N[C@@H]6CC[C@H]5C6)cc4)nn3)cc12
InChIInChI=1S/C26H26N8O/c1-15-22-12-17(5-9-23(22)31-30-15)24-14-34(33-32-24)21-7-2-16(3-8-21)10-20(13-27)29-26(35)25-18-4-6-19(11-18)28-25/h2-3,5,7-9,12,14,18-20,25,28H,4,6,10-11H2,1H3,(H,29,35)(H,30,31)/t18-,19+,20-,25-/m0/s1
InChIKeyKAUIGWKBDIPQAI-ZDQHKECQSA-N
XLogP2.81
TPSA124.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.55
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[4-(3-methyl-2H-indazol-5-yl)triazol-1-yl]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-(3-methyl-2H-indazol-5-yl)triazol-1-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The IUPAC name of (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[4-(3-methyl-2H-indazol-5-yl)triazol-1-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 89471969) is (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[4-(3-methyl-2H-indazol-5-yl)triazol-1-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-[4-(3-methyl-2H-indazol-5-yl)triazol-1-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The canonical SMILES for (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[4-(3-methyl-2H-indazol-5-yl)triazol-1-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is Cc1[nH]nc2ccc(-c3cn(-c4ccc(C[C@@H](C#N)NC(=O)[C@H]5N[C@@H]6CC[C@H]5C6)cc4)nn3)cc12.
What is the InChIKey of (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[4-(3-methyl-2H-indazol-5-yl)triazol-1-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is KAUIGWKBDIPQAI-ZDQHKECQSA-N. The full InChI is InChI=1S/C26H26N8O/c1-15-22-12-17(5-9-23(22)31-30-15)24-14-34(33-32-24)21-7-2-16(3-8-21)10-20(13-27)29-26(35)25-18-4-6-19(11-18)28-25/h2-3,5,7-9,12,14,18-20,25,28H,4,6,10-11H2,1H3,(H,29,35)(H,30,31)/t18-,19+,20-,25-/m0/s1.
What are the key properties of (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[4-(3-methyl-2H-indazol-5-yl)triazol-1-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[4-(3-methyl-2H-indazol-5-yl)triazol-1-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 466.55 g/mol, XLogP of 2.81, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[4-(3-methyl-2H-indazol-5-yl)triazol-1-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 89471969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).