2-(isoquinolin-7-ylamino)-N-[3-methoxy-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide

C23H17F3N4O2 — CID 11711834

IUPAC2-(isoquinolin-7-ylamino)-N-[3-methoxy-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide
SMILESCOc1cc(NC(=O)c2cccnc2Nc2ccc3ccncc3c2)cc(C(F)(F)F)c1
InChIInChI=1S/C23H17F3N4O2/c1-32-19-11-16(23(24,25)26)10-18(12-19)30-22(31)20-3-2-7-28-21(20)29-17-5-4-14-6-8-27-13-15(14)9-17/h2-13H,1H3,(H,28,29)(H,30,31)
InChIKeyGDMJWPCFBRNRKH-UHFFFAOYSA-N
MW438.41 g/mol
LogP5.65
Rot. Bonds5

About 2-(isoquinolin-7-ylamino)-N-[3-methoxy-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide

2-(isoquinolin-7-ylamino)-N-[3-methoxy-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide (PubChem CID 11711834) has the molecular formula C23H17F3N4O2 and a molecular weight of 438.41 g/mol. Its IUPAC name is 2-(isoquinolin-7-ylamino)-N-[3-methoxy-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(isoquinolin-7-ylamino)-N-[3-methoxy-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide
PubChem CID11711834
Molecular FormulaC23H17F3N4O2
Molecular Weight438.41 g/mol
Exact Mass438.13
IUPAC Name2-(isoquinolin-7-ylamino)-N-[3-methoxy-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide
SMILESCOc1cc(NC(=O)c2cccnc2Nc2ccc3ccncc3c2)cc(C(F)(F)F)c1
InChIInChI=1S/C23H17F3N4O2/c1-32-19-11-16(23(24,25)26)10-18(12-19)30-22(31)20-3-2-7-28-21(20)29-17-5-4-14-6-8-27-13-15(14)9-17/h2-13H,1H3,(H,28,29)(H,30,31)
InChIKeyGDMJWPCFBRNRKH-UHFFFAOYSA-N
XLogP5.65
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.41
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(isoquinolin-7-ylamino)-N-[3-methoxy-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The IUPAC name of 2-(isoquinolin-7-ylamino)-N-[3-methoxy-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide (CID 11711834) is 2-(isoquinolin-7-ylamino)-N-[3-methoxy-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-(isoquinolin-7-ylamino)-N-[3-methoxy-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The canonical SMILES for 2-(isoquinolin-7-ylamino)-N-[3-methoxy-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide is COc1cc(NC(=O)c2cccnc2Nc2ccc3ccncc3c2)cc(C(F)(F)F)c1.
What is the InChIKey of 2-(isoquinolin-7-ylamino)-N-[3-methoxy-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The InChIKey is GDMJWPCFBRNRKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N4O2/c1-32-19-11-16(23(24,25)26)10-18(12-19)30-22(31)20-3-2-7-28-21(20)29-17-5-4-14-6-8-27-13-15(14)9-17/h2-13H,1H3,(H,28,29)(H,30,31).
What are the key properties of 2-(isoquinolin-7-ylamino)-N-[3-methoxy-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
2-(isoquinolin-7-ylamino)-N-[3-methoxy-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide has a molecular weight of 438.41 g/mol, XLogP of 5.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(isoquinolin-7-ylamino)-N-[3-methoxy-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 11711834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).