N-[5-[7-(3-aminopropyl)-1-(2-morpholin-4-ylethyl)-2-oxo-1,6-naphthyridin-3-yl]-2-fluoro-4-methylphenyl]-3-(trifluoromethyl)benzamide

C32H33F4N5O3 — CID 24955260

IUPACN-[5-[7-(3-aminopropyl)-1-(2-morpholin-4-ylethyl)-2-oxo-1,6-naphthyridin-3-yl]-2-fluoro-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCc1cc(F)c(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc2cnc(CCCN)cc2n(CCN2CCOCC2)c1=O
InChIInChI=1S/C32H33F4N5O3/c1-20-14-27(33)28(39-30(42)21-4-2-5-23(15-21)32(34,35)36)18-25(20)26-16-22-19-38-24(6-3-7-37)17-29(22)41(31(26)43)9-8-40-10-12-44-13-11-40/h2,4-5,14-19H,3,6-13,37H2,1H3,(H,39,42)
InChIKeyAQPBECHDYGZZET-UHFFFAOYSA-N
MW611.64 g/mol
LogP5.01
Rot. Bonds9

About N-[5-[7-(3-aminopropyl)-1-(2-morpholin-4-ylethyl)-2-oxo-1,6-naphthyridin-3-yl]-2-fluoro-4-methylphenyl]-3-(trifluoromethyl)benzamide

N-[5-[7-(3-aminopropyl)-1-(2-morpholin-4-ylethyl)-2-oxo-1,6-naphthyridin-3-yl]-2-fluoro-4-methylphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 24955260) has the molecular formula C32H33F4N5O3 and a molecular weight of 611.64 g/mol. Its IUPAC name is N-[5-[7-(3-aminopropyl)-1-(2-morpholin-4-ylethyl)-2-oxo-1,6-naphthyridin-3-yl]-2-fluoro-4-methylphenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[5-[7-(3-aminopropyl)-1-(2-morpholin-4-ylethyl)-2-oxo-1,6-naphthyridin-3-yl]-2-fluoro-4-methylphenyl]-3-(trifluoromethyl)benzamide
PubChem CID24955260
Molecular FormulaC32H33F4N5O3
Molecular Weight611.64 g/mol
Exact Mass611.25
IUPAC NameN-[5-[7-(3-aminopropyl)-1-(2-morpholin-4-ylethyl)-2-oxo-1,6-naphthyridin-3-yl]-2-fluoro-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCc1cc(F)c(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc2cnc(CCCN)cc2n(CCN2CCOCC2)c1=O
InChIInChI=1S/C32H33F4N5O3/c1-20-14-27(33)28(39-30(42)21-4-2-5-23(15-21)32(34,35)36)18-25(20)26-16-22-19-38-24(6-3-7-37)17-29(22)41(31(26)43)9-8-40-10-12-44-13-11-40/h2,4-5,14-19H,3,6-13,37H2,1H3,(H,39,42)
InChIKeyAQPBECHDYGZZET-UHFFFAOYSA-N
XLogP5.01
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.64
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-[7-(3-aminopropyl)-1-(2-morpholin-4-ylethyl)-2-oxo-1,6-naphthyridin-3-yl]-2-fluoro-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[5-[7-(3-aminopropyl)-1-(2-morpholin-4-ylethyl)-2-oxo-1,6-naphthyridin-3-yl]-2-fluoro-4-methylphenyl]-3-(trifluoromethyl)benzamide (CID 24955260) is N-[5-[7-(3-aminopropyl)-1-(2-morpholin-4-ylethyl)-2-oxo-1,6-naphthyridin-3-yl]-2-fluoro-4-methylphenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[5-[7-(3-aminopropyl)-1-(2-morpholin-4-ylethyl)-2-oxo-1,6-naphthyridin-3-yl]-2-fluoro-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[5-[7-(3-aminopropyl)-1-(2-morpholin-4-ylethyl)-2-oxo-1,6-naphthyridin-3-yl]-2-fluoro-4-methylphenyl]-3-(trifluoromethyl)benzamide is Cc1cc(F)c(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc2cnc(CCCN)cc2n(CCN2CCOCC2)c1=O.
What is the InChIKey of N-[5-[7-(3-aminopropyl)-1-(2-morpholin-4-ylethyl)-2-oxo-1,6-naphthyridin-3-yl]-2-fluoro-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is AQPBECHDYGZZET-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F4N5O3/c1-20-14-27(33)28(39-30(42)21-4-2-5-23(15-21)32(34,35)36)18-25(20)26-16-22-19-38-24(6-3-7-37)17-29(22)41(31(26)43)9-8-40-10-12-44-13-11-40/h2,4-5,14-19H,3,6-13,37H2,1H3,(H,39,42).
What are the key properties of N-[5-[7-(3-aminopropyl)-1-(2-morpholin-4-ylethyl)-2-oxo-1,6-naphthyridin-3-yl]-2-fluoro-4-methylphenyl]-3-(trifluoromethyl)benzamide?
N-[5-[7-(3-aminopropyl)-1-(2-morpholin-4-ylethyl)-2-oxo-1,6-naphthyridin-3-yl]-2-fluoro-4-methylphenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 611.64 g/mol, XLogP of 5.01, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[7-(3-aminopropyl)-1-(2-morpholin-4-ylethyl)-2-oxo-1,6-naphthyridin-3-yl]-2-fluoro-4-methylphenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 24955260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).