N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1-oxoisoquinoline-4-carboxamide

C26H25F2N5O2 — CID 45377791

IUPACN-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1-oxoisoquinoline-4-carboxamide
SMILESCc1nc(Cn2c(C)c(C(=O)N[C@H](c3cccc(F)c3)C3CCC3)c3cccc(F)c3c2=O)n[nH]1
InChIInChI=1S/C26H25F2N5O2/c1-14-22(25(34)30-24(16-6-3-7-16)17-8-4-9-18(27)12-17)19-10-5-11-20(28)23(19)26(35)33(14)13-21-29-15(2)31-32-21/h4-5,8-12,16,24H,3,6-7,13H2,1-2H3,(H,30,34)(H,29,31,32)/t24-/m0/s1
InChIKeyIGTWIBVADMIJSP-DEOSSOPVSA-N
MW477.52 g/mol
LogP4.33
Rot. Bonds6

About N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1-oxoisoquinoline-4-carboxamide

N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1-oxoisoquinoline-4-carboxamide (PubChem CID 45377791) has the molecular formula C26H25F2N5O2 and a molecular weight of 477.52 g/mol. Its IUPAC name is N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1-oxoisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1-oxoisoquinoline-4-carboxamide
PubChem CID45377791
Molecular FormulaC26H25F2N5O2
Molecular Weight477.52 g/mol
Exact Mass477.20
IUPAC NameN-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1-oxoisoquinoline-4-carboxamide
SMILESCc1nc(Cn2c(C)c(C(=O)N[C@H](c3cccc(F)c3)C3CCC3)c3cccc(F)c3c2=O)n[nH]1
InChIInChI=1S/C26H25F2N5O2/c1-14-22(25(34)30-24(16-6-3-7-16)17-8-4-9-18(27)12-17)19-10-5-11-20(28)23(19)26(35)33(14)13-21-29-15(2)31-32-21/h4-5,8-12,16,24H,3,6-7,13H2,1-2H3,(H,30,34)(H,29,31,32)/t24-/m0/s1
InChIKeyIGTWIBVADMIJSP-DEOSSOPVSA-N
XLogP4.33
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.52
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1-oxoisoquinoline-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1-oxoisoquinoline-4-carboxamide?
The IUPAC name of N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1-oxoisoquinoline-4-carboxamide (CID 45377791) is N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1-oxoisoquinoline-4-carboxamide.
What is the SMILES notation for N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1-oxoisoquinoline-4-carboxamide?
The canonical SMILES for N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1-oxoisoquinoline-4-carboxamide is Cc1nc(Cn2c(C)c(C(=O)N[C@H](c3cccc(F)c3)C3CCC3)c3cccc(F)c3c2=O)n[nH]1.
What is the InChIKey of N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1-oxoisoquinoline-4-carboxamide?
The InChIKey is IGTWIBVADMIJSP-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H25F2N5O2/c1-14-22(25(34)30-24(16-6-3-7-16)17-8-4-9-18(27)12-17)19-10-5-11-20(28)23(19)26(35)33(14)13-21-29-15(2)31-32-21/h4-5,8-12,16,24H,3,6-7,13H2,1-2H3,(H,30,34)(H,29,31,32)/t24-/m0/s1.
What are the key properties of N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1-oxoisoquinoline-4-carboxamide?
N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1-oxoisoquinoline-4-carboxamide has a molecular weight of 477.52 g/mol, XLogP of 4.33, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1-oxoisoquinoline-4-carboxamide is sourced from PubChem (CID 45377791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).