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

C32H33F4N5O3 — CID 24955259

IUPACN-[3-[7-(3-aminopropyl)-1-(2-morpholin-4-ylethyl)-2-oxo-1,6-naphthyridin-3-yl]-2-fluoro-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)c(F)c1-c1cc2cnc(CCCN)cc2n(CCN2CCOCC2)c1=O
InChIInChI=1S/C32H33F4N5O3/c1-20-7-8-26(39-30(42)21-4-2-5-23(16-21)32(34,35)36)29(33)28(20)25-17-22-19-38-24(6-3-9-37)18-27(22)41(31(25)43)11-10-40-12-14-44-15-13-40/h2,4-5,7-8,16-19H,3,6,9-15,37H2,1H3,(H,39,42)
InChIKeyYZLKCVWODJWZFT-UHFFFAOYSA-N
MW611.64 g/mol
LogP5.01
Rot. Bonds9

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

N-[3-[7-(3-aminopropyl)-1-(2-morpholin-4-ylethyl)-2-oxo-1,6-naphthyridin-3-yl]-2-fluoro-4-methylphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 24955259) has the molecular formula C32H33F4N5O3 and a molecular weight of 611.64 g/mol. Its IUPAC name is N-[3-[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-[3-[7-(3-aminopropyl)-1-(2-morpholin-4-ylethyl)-2-oxo-1,6-naphthyridin-3-yl]-2-fluoro-4-methylphenyl]-3-(trifluoromethyl)benzamide
PubChem CID24955259
Molecular FormulaC32H33F4N5O3
Molecular Weight611.64 g/mol
Exact Mass611.25
IUPAC NameN-[3-[7-(3-aminopropyl)-1-(2-morpholin-4-ylethyl)-2-oxo-1,6-naphthyridin-3-yl]-2-fluoro-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)c(F)c1-c1cc2cnc(CCCN)cc2n(CCN2CCOCC2)c1=O
InChIInChI=1S/C32H33F4N5O3/c1-20-7-8-26(39-30(42)21-4-2-5-23(16-21)32(34,35)36)29(33)28(20)25-17-22-19-38-24(6-3-9-37)18-27(22)41(31(25)43)11-10-40-12-14-44-15-13-40/h2,4-5,7-8,16-19H,3,6,9-15,37H2,1H3,(H,39,42)
InChIKeyYZLKCVWODJWZFT-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-[3-[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-[3-[7-(3-aminopropyl)-1-(2-morpholin-4-ylethyl)-2-oxo-1,6-naphthyridin-3-yl]-2-fluoro-4-methylphenyl]-3-(trifluoromethyl)benzamide (CID 24955259) is N-[3-[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-[3-[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-[3-[7-(3-aminopropyl)-1-(2-morpholin-4-ylethyl)-2-oxo-1,6-naphthyridin-3-yl]-2-fluoro-4-methylphenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)c(F)c1-c1cc2cnc(CCCN)cc2n(CCN2CCOCC2)c1=O.
What is the InChIKey of N-[3-[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 YZLKCVWODJWZFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F4N5O3/c1-20-7-8-26(39-30(42)21-4-2-5-23(16-21)32(34,35)36)29(33)28(20)25-17-22-19-38-24(6-3-9-37)18-27(22)41(31(25)43)11-10-40-12-14-44-15-13-40/h2,4-5,7-8,16-19H,3,6,9-15,37H2,1H3,(H,39,42).
What are the key properties of N-[3-[7-(3-aminopropyl)-1-(2-morpholin-4-ylethyl)-2-oxo-1,6-naphthyridin-3-yl]-2-fluoro-4-methylphenyl]-3-(trifluoromethyl)benzamide?
N-[3-[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-[3-[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 24955259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).