(3R)-N-(4-chloro-2-fluoro-5-pyrrolo[2,1-f][1,2,4]triazin-2-ylphenyl)-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-6-azabicyclo[3.1.1]heptane-6-carboxamide

C23H21ClFN7O2 — CID 171511535

IUPAC(3R)-N-(4-chloro-2-fluoro-5-pyrrolo[2,1-f][1,2,4]triazin-2-ylphenyl)-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-6-azabicyclo[3.1.1]heptane-6-carboxamide
SMILESCc1nnc(C23CC(C[C@@H](C)C2)N3C(=O)Nc2cc(-c3ncc4cccn4n3)c(Cl)cc2F)o1
InChIInChI=1S/C23H21ClFN7O2/c1-12-6-15-10-23(9-12,21-29-28-13(2)34-21)32(15)22(33)27-19-7-16(17(24)8-18(19)25)20-26-11-14-4-3-5-31(14)30-20/h3-5,7-8,11-12,15H,6,9-10H2,1-2H3,(H,27,33)/t12-,15?,23?/m1/s1
InChIKeyANCPHXKYMSHUAY-XXKDKMCJSA-N
MW481.92 g/mol
LogP4.81
Rot. Bonds3

About (3R)-N-(4-chloro-2-fluoro-5-pyrrolo[2,1-f][1,2,4]triazin-2-ylphenyl)-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-6-azabicyclo[3.1.1]heptane-6-carboxamide

(3R)-N-(4-chloro-2-fluoro-5-pyrrolo[2,1-f][1,2,4]triazin-2-ylphenyl)-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-6-azabicyclo[3.1.1]heptane-6-carboxamide (PubChem CID 171511535) has the molecular formula C23H21ClFN7O2 and a molecular weight of 481.92 g/mol. Its IUPAC name is (3R)-N-(4-chloro-2-fluoro-5-pyrrolo[2,1-f][1,2,4]triazin-2-ylphenyl)-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-6-azabicyclo[3.1.1]heptane-6-carboxamide.

Molecular Properties

Compound Name(3R)-N-(4-chloro-2-fluoro-5-pyrrolo[2,1-f][1,2,4]triazin-2-ylphenyl)-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-6-azabicyclo[3.1.1]heptane-6-carboxamide
PubChem CID171511535
Molecular FormulaC23H21ClFN7O2
Molecular Weight481.92 g/mol
Exact Mass481.14
IUPAC Name(3R)-N-(4-chloro-2-fluoro-5-pyrrolo[2,1-f][1,2,4]triazin-2-ylphenyl)-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-6-azabicyclo[3.1.1]heptane-6-carboxamide
SMILESCc1nnc(C23CC(C[C@@H](C)C2)N3C(=O)Nc2cc(-c3ncc4cccn4n3)c(Cl)cc2F)o1
InChIInChI=1S/C23H21ClFN7O2/c1-12-6-15-10-23(9-12,21-29-28-13(2)34-21)32(15)22(33)27-19-7-16(17(24)8-18(19)25)20-26-11-14-4-3-5-31(14)30-20/h3-5,7-8,11-12,15H,6,9-10H2,1-2H3,(H,27,33)/t12-,15?,23?/m1/s1
InChIKeyANCPHXKYMSHUAY-XXKDKMCJSA-N
XLogP4.81
TPSA101.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.92
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3R)-N-(4-chloro-2-fluoro-5-pyrrolo[2,1-f][1,2,4]triazin-2-ylphenyl)-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-6-azabicyclo[3.1.1]heptane-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(4-chloro-2-fluoro-5-pyrrolo[2,1-f][1,2,4]triazin-2-ylphenyl)-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-6-azabicyclo[3.1.1]heptane-6-carboxamide?
The IUPAC name of (3R)-N-(4-chloro-2-fluoro-5-pyrrolo[2,1-f][1,2,4]triazin-2-ylphenyl)-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-6-azabicyclo[3.1.1]heptane-6-carboxamide (CID 171511535) is (3R)-N-(4-chloro-2-fluoro-5-pyrrolo[2,1-f][1,2,4]triazin-2-ylphenyl)-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-6-azabicyclo[3.1.1]heptane-6-carboxamide.
What is the SMILES notation for (3R)-N-(4-chloro-2-fluoro-5-pyrrolo[2,1-f][1,2,4]triazin-2-ylphenyl)-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-6-azabicyclo[3.1.1]heptane-6-carboxamide?
The canonical SMILES for (3R)-N-(4-chloro-2-fluoro-5-pyrrolo[2,1-f][1,2,4]triazin-2-ylphenyl)-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-6-azabicyclo[3.1.1]heptane-6-carboxamide is Cc1nnc(C23CC(C[C@@H](C)C2)N3C(=O)Nc2cc(-c3ncc4cccn4n3)c(Cl)cc2F)o1.
What is the InChIKey of (3R)-N-(4-chloro-2-fluoro-5-pyrrolo[2,1-f][1,2,4]triazin-2-ylphenyl)-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-6-azabicyclo[3.1.1]heptane-6-carboxamide?
The InChIKey is ANCPHXKYMSHUAY-XXKDKMCJSA-N. The full InChI is InChI=1S/C23H21ClFN7O2/c1-12-6-15-10-23(9-12,21-29-28-13(2)34-21)32(15)22(33)27-19-7-16(17(24)8-18(19)25)20-26-11-14-4-3-5-31(14)30-20/h3-5,7-8,11-12,15H,6,9-10H2,1-2H3,(H,27,33)/t12-,15?,23?/m1/s1.
What are the key properties of (3R)-N-(4-chloro-2-fluoro-5-pyrrolo[2,1-f][1,2,4]triazin-2-ylphenyl)-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-6-azabicyclo[3.1.1]heptane-6-carboxamide?
(3R)-N-(4-chloro-2-fluoro-5-pyrrolo[2,1-f][1,2,4]triazin-2-ylphenyl)-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-6-azabicyclo[3.1.1]heptane-6-carboxamide has a molecular weight of 481.92 g/mol, XLogP of 4.81, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(4-chloro-2-fluoro-5-pyrrolo[2,1-f][1,2,4]triazin-2-ylphenyl)-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-6-azabicyclo[3.1.1]heptane-6-carboxamide is sourced from PubChem (CID 171511535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).