1-[4-chloro-2-fluoro-5-[1-methyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea

C24H17ClF5N5O2 — CID 87771077

IUPAC1-[4-chloro-2-fluoro-5-[1-methyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
SMILESCNc1cc2c(cn1)cc(-c1cc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)c(F)cc1Cl)c(=O)n2C
InChIInChI=1S/C24H17ClF5N5O2/c1-31-21-9-20-11(10-32-21)5-14(22(36)35(20)2)13-7-19(17(27)8-15(13)25)34-23(37)33-18-6-12(24(28,29)30)3-4-16(18)26/h3-10H,1-2H3,(H,31,32)(H2,33,34,37)
InChIKeyYRQKNOMICTWOEA-UHFFFAOYSA-N
MW537.88 g/mol
LogP6.24
Rot. Bonds4

About 1-[4-chloro-2-fluoro-5-[1-methyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea

1-[4-chloro-2-fluoro-5-[1-methyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea (PubChem CID 87771077) has the molecular formula C24H17ClF5N5O2 and a molecular weight of 537.88 g/mol. Its IUPAC name is 1-[4-chloro-2-fluoro-5-[1-methyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-chloro-2-fluoro-5-[1-methyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
PubChem CID87771077
Molecular FormulaC24H17ClF5N5O2
Molecular Weight537.88 g/mol
Exact Mass537.10
IUPAC Name1-[4-chloro-2-fluoro-5-[1-methyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
SMILESCNc1cc2c(cn1)cc(-c1cc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)c(F)cc1Cl)c(=O)n2C
InChIInChI=1S/C24H17ClF5N5O2/c1-31-21-9-20-11(10-32-21)5-14(22(36)35(20)2)13-7-19(17(27)8-15(13)25)34-23(37)33-18-6-12(24(28,29)30)3-4-16(18)26/h3-10H,1-2H3,(H,31,32)(H2,33,34,37)
InChIKeyYRQKNOMICTWOEA-UHFFFAOYSA-N
XLogP6.24
TPSA88.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.88
LogP ≤ 56.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-2-fluoro-5-[1-methyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-chloro-2-fluoro-5-[1-methyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea (CID 87771077) is 1-[4-chloro-2-fluoro-5-[1-methyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-chloro-2-fluoro-5-[1-methyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-chloro-2-fluoro-5-[1-methyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea is CNc1cc2c(cn1)cc(-c1cc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)c(F)cc1Cl)c(=O)n2C.
What is the InChIKey of 1-[4-chloro-2-fluoro-5-[1-methyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
The InChIKey is YRQKNOMICTWOEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClF5N5O2/c1-31-21-9-20-11(10-32-21)5-14(22(36)35(20)2)13-7-19(17(27)8-15(13)25)34-23(37)33-18-6-12(24(28,29)30)3-4-16(18)26/h3-10H,1-2H3,(H,31,32)(H2,33,34,37).
What are the key properties of 1-[4-chloro-2-fluoro-5-[1-methyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
1-[4-chloro-2-fluoro-5-[1-methyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea has a molecular weight of 537.88 g/mol, XLogP of 6.24, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-2-fluoro-5-[1-methyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 87771077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).