N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-2-fluoro-4-methylphenyl]cyclobutanecarboxamide

C25H24FN3O2 — CID 71115414

IUPACN-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-2-fluoro-4-methylphenyl]cyclobutanecarboxamide
SMILESCc1ccc(NC(=O)C2CCC2)c(F)c1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIInChI=1S/C25H24FN3O2/c1-14-5-10-20(28-24(30)15-3-2-4-15)23(26)22(14)18-9-8-17-12-21(27-13-19(17)11-18)29-25(31)16-6-7-16/h5,8-13,15-16H,2-4,6-7H2,1H3,(H,28,30)(H,27,29,31)
InChIKeyKUXJYRWVDPRJJZ-UHFFFAOYSA-N
MW417.48 g/mol
LogP5.44
Rot. Bonds5

About N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-2-fluoro-4-methylphenyl]cyclobutanecarboxamide

N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-2-fluoro-4-methylphenyl]cyclobutanecarboxamide (PubChem CID 71115414) has the molecular formula C25H24FN3O2 and a molecular weight of 417.48 g/mol. Its IUPAC name is N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-2-fluoro-4-methylphenyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-2-fluoro-4-methylphenyl]cyclobutanecarboxamide
PubChem CID71115414
Molecular FormulaC25H24FN3O2
Molecular Weight417.48 g/mol
Exact Mass417.19
IUPAC NameN-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-2-fluoro-4-methylphenyl]cyclobutanecarboxamide
SMILESCc1ccc(NC(=O)C2CCC2)c(F)c1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIInChI=1S/C25H24FN3O2/c1-14-5-10-20(28-24(30)15-3-2-4-15)23(26)22(14)18-9-8-17-12-21(27-13-19(17)11-18)29-25(31)16-6-7-16/h5,8-13,15-16H,2-4,6-7H2,1H3,(H,28,30)(H,27,29,31)
InChIKeyKUXJYRWVDPRJJZ-UHFFFAOYSA-N
XLogP5.44
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.48
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-2-fluoro-4-methylphenyl]cyclobutanecarboxamide?
The IUPAC name of N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-2-fluoro-4-methylphenyl]cyclobutanecarboxamide (CID 71115414) is N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-2-fluoro-4-methylphenyl]cyclobutanecarboxamide.
What is the SMILES notation for N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-2-fluoro-4-methylphenyl]cyclobutanecarboxamide?
The canonical SMILES for N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-2-fluoro-4-methylphenyl]cyclobutanecarboxamide is Cc1ccc(NC(=O)C2CCC2)c(F)c1-c1ccc2cc(NC(=O)C3CC3)ncc2c1.
What is the InChIKey of N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-2-fluoro-4-methylphenyl]cyclobutanecarboxamide?
The InChIKey is KUXJYRWVDPRJJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O2/c1-14-5-10-20(28-24(30)15-3-2-4-15)23(26)22(14)18-9-8-17-12-21(27-13-19(17)11-18)29-25(31)16-6-7-16/h5,8-13,15-16H,2-4,6-7H2,1H3,(H,28,30)(H,27,29,31).
What are the key properties of N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-2-fluoro-4-methylphenyl]cyclobutanecarboxamide?
N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-2-fluoro-4-methylphenyl]cyclobutanecarboxamide has a molecular weight of 417.48 g/mol, XLogP of 5.44, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-2-fluoro-4-methylphenyl]cyclobutanecarboxamide is sourced from PubChem (CID 71115414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).