1-[2-fluoro-4-methyl-5-[2-methyl-7-(methylamino)-1,6-naphthyridin-3-yl]phenyl]-3-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]urea;hydrochloride

C24H26ClF4N5O — CID 118005918

IUPAC1-[2-fluoro-4-methyl-5-[2-methyl-7-(methylamino)-1,6-naphthyridin-3-yl]phenyl]-3-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]urea;hydrochloride
SMILESCNc1cc2nc(C)c(-c3cc(NC(=O)NCCC4(C(F)(F)F)CC4)c(F)cc3C)cc2cn1.Cl
InChIInChI=1S/C24H25F4N5O.ClH/c1-13-8-18(25)20(33-22(34)30-7-6-23(4-5-23)24(26,27)28)10-16(13)17-9-15-12-31-21(29-3)11-19(15)32-14(17)2;/h8-12H,4-7H2,1-3H3,(H,29,31)(H2,30,33,34);1H
InChIKeyITXRVXIAEPHPRR-UHFFFAOYSA-N
MW511.95 g/mol
LogP6.37
Rot. Bonds6

About 1-[2-fluoro-4-methyl-5-[2-methyl-7-(methylamino)-1,6-naphthyridin-3-yl]phenyl]-3-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]urea;hydrochloride

1-[2-fluoro-4-methyl-5-[2-methyl-7-(methylamino)-1,6-naphthyridin-3-yl]phenyl]-3-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]urea;hydrochloride (PubChem CID 118005918) has the molecular formula C24H26ClF4N5O and a molecular weight of 511.95 g/mol. Its IUPAC name is 1-[2-fluoro-4-methyl-5-[2-methyl-7-(methylamino)-1,6-naphthyridin-3-yl]phenyl]-3-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]urea;hydrochloride.

Molecular Properties

Compound Name1-[2-fluoro-4-methyl-5-[2-methyl-7-(methylamino)-1,6-naphthyridin-3-yl]phenyl]-3-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]urea;hydrochloride
PubChem CID118005918
Molecular FormulaC24H26ClF4N5O
Molecular Weight511.95 g/mol
Exact Mass511.18
IUPAC Name1-[2-fluoro-4-methyl-5-[2-methyl-7-(methylamino)-1,6-naphthyridin-3-yl]phenyl]-3-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]urea;hydrochloride
SMILESCNc1cc2nc(C)c(-c3cc(NC(=O)NCCC4(C(F)(F)F)CC4)c(F)cc3C)cc2cn1.Cl
InChIInChI=1S/C24H25F4N5O.ClH/c1-13-8-18(25)20(33-22(34)30-7-6-23(4-5-23)24(26,27)28)10-16(13)17-9-15-12-31-21(29-3)11-19(15)32-14(17)2;/h8-12H,4-7H2,1-3H3,(H,29,31)(H2,30,33,34);1H
InChIKeyITXRVXIAEPHPRR-UHFFFAOYSA-N
XLogP6.37
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.95
LogP ≤ 56.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-methyl-5-[2-methyl-7-(methylamino)-1,6-naphthyridin-3-yl]phenyl]-3-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]urea;hydrochloride?
The IUPAC name of 1-[2-fluoro-4-methyl-5-[2-methyl-7-(methylamino)-1,6-naphthyridin-3-yl]phenyl]-3-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]urea;hydrochloride (CID 118005918) is 1-[2-fluoro-4-methyl-5-[2-methyl-7-(methylamino)-1,6-naphthyridin-3-yl]phenyl]-3-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]urea;hydrochloride.
What is the SMILES notation for 1-[2-fluoro-4-methyl-5-[2-methyl-7-(methylamino)-1,6-naphthyridin-3-yl]phenyl]-3-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]urea;hydrochloride?
The canonical SMILES for 1-[2-fluoro-4-methyl-5-[2-methyl-7-(methylamino)-1,6-naphthyridin-3-yl]phenyl]-3-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]urea;hydrochloride is CNc1cc2nc(C)c(-c3cc(NC(=O)NCCC4(C(F)(F)F)CC4)c(F)cc3C)cc2cn1.Cl.
What is the InChIKey of 1-[2-fluoro-4-methyl-5-[2-methyl-7-(methylamino)-1,6-naphthyridin-3-yl]phenyl]-3-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]urea;hydrochloride?
The InChIKey is ITXRVXIAEPHPRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F4N5O.ClH/c1-13-8-18(25)20(33-22(34)30-7-6-23(4-5-23)24(26,27)28)10-16(13)17-9-15-12-31-21(29-3)11-19(15)32-14(17)2;/h8-12H,4-7H2,1-3H3,(H,29,31)(H2,30,33,34);1H.
What are the key properties of 1-[2-fluoro-4-methyl-5-[2-methyl-7-(methylamino)-1,6-naphthyridin-3-yl]phenyl]-3-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]urea;hydrochloride?
1-[2-fluoro-4-methyl-5-[2-methyl-7-(methylamino)-1,6-naphthyridin-3-yl]phenyl]-3-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]urea;hydrochloride has a molecular weight of 511.95 g/mol, XLogP of 6.37, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-methyl-5-[2-methyl-7-(methylamino)-1,6-naphthyridin-3-yl]phenyl]-3-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]urea;hydrochloride is sourced from PubChem (CID 118005918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).