4-fluoro-N-[4-[(4-oxo-1,2,3,5-tetrahydropyrazolo[3,4-c][1,8]naphthyridin-9-yl)amino]phenyl]-2-(trifluoromethyl)benzamide

C23H16F4N6O2 — CID 91177682

IUPAC4-fluoro-N-[4-[(4-oxo-1,2,3,5-tetrahydropyrazolo[3,4-c][1,8]naphthyridin-9-yl)amino]phenyl]-2-(trifluoromethyl)benzamide
SMILESO=C(Nc1ccc(Nc2ccnc3[nH]c(=O)c4c(c23)CNN4)cc1)c1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C23H16F4N6O2/c24-11-1-6-14(16(9-11)23(25,26)27)21(34)31-13-4-2-12(3-5-13)30-17-7-8-28-20-18(17)15-10-29-33-19(15)22(35)32-20/h1-9,29,33H,10H2,(H,31,34)(H2,28,30,32,35)
InChIKeyKBAOGPMBUROAOL-UHFFFAOYSA-N
MW484.41 g/mol
LogP4.51
Rot. Bonds4

About 4-fluoro-N-[4-[(4-oxo-1,2,3,5-tetrahydropyrazolo[3,4-c][1,8]naphthyridin-9-yl)amino]phenyl]-2-(trifluoromethyl)benzamide

4-fluoro-N-[4-[(4-oxo-1,2,3,5-tetrahydropyrazolo[3,4-c][1,8]naphthyridin-9-yl)amino]phenyl]-2-(trifluoromethyl)benzamide (PubChem CID 91177682) has the molecular formula C23H16F4N6O2 and a molecular weight of 484.41 g/mol. Its IUPAC name is 4-fluoro-N-[4-[(4-oxo-1,2,3,5-tetrahydropyrazolo[3,4-c][1,8]naphthyridin-9-yl)amino]phenyl]-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-fluoro-N-[4-[(4-oxo-1,2,3,5-tetrahydropyrazolo[3,4-c][1,8]naphthyridin-9-yl)amino]phenyl]-2-(trifluoromethyl)benzamide
PubChem CID91177682
Molecular FormulaC23H16F4N6O2
Molecular Weight484.41 g/mol
Exact Mass484.13
IUPAC Name4-fluoro-N-[4-[(4-oxo-1,2,3,5-tetrahydropyrazolo[3,4-c][1,8]naphthyridin-9-yl)amino]phenyl]-2-(trifluoromethyl)benzamide
SMILESO=C(Nc1ccc(Nc2ccnc3[nH]c(=O)c4c(c23)CNN4)cc1)c1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C23H16F4N6O2/c24-11-1-6-14(16(9-11)23(25,26)27)21(34)31-13-4-2-12(3-5-13)30-17-7-8-28-20-18(17)15-10-29-33-19(15)22(35)32-20/h1-9,29,33H,10H2,(H,31,34)(H2,28,30,32,35)
InChIKeyKBAOGPMBUROAOL-UHFFFAOYSA-N
XLogP4.51
TPSA110.94 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.41
LogP ≤ 54.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[[7-[4-(dimethylamino)butanoyl]-6-oxo-5H-benzo[c][1,8]naphthyridin-1-yl]amino]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide
CID 58168238
4-fluoro-N-[4-[[3-(3-hydroxypropyl)-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-5-yl]amino]phenyl]-2-(trifluoromethyl)benzamide
CID 50917794
4-fluoro-N-[4-[[2-oxo-3-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-dihydropyrido[2,3-d]pyrimidin-5-yl]amino]phenyl]-2-(trifluoromethyl)benzamide
CID 50917793
N-[4-[(3-ethyl-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-5-yl)amino]-3-fluorophenyl]-4-fluoro-2-(trifluoromethyl)benzamide
CID 50917985
2,6-dichloro-N-[4-[(6-oxo-7,8,9,10-tetrahydro-5H-benzo[c][1,8]naphthyridin-1-yl)amino]phenyl]benzamide
CID 58564253
N-[4-[(6-oxo-7,8,9,10-tetrahydro-5H-benzo[c][1,8]naphthyridin-1-yl)amino]phenyl]benzamide
CID 58564225
2-fluoro-N-[4-[4-fluoro-2-(trifluoromethyl)anilino]phenyl]benzamide
CID 90396008
6-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]pyridine-3-carboxylic acid
CID 22099714
2-fluoro-N-[4-(7,8,9,10-tetrahydrobenzo[c][1,8]naphthyridin-1-ylamino)phenyl]-3-(trifluoromethyl)benzamide
CID 46849396
N-[4-[(1-methyl-4-oxo-1,2,3,5-tetrahydropyrazolo[3,4-c][1,8]naphthyridin-9-yl)amino]phenyl]benzamide
CID 90755546
6-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]pyridine-3-carbonyl chloride
CID 22099637
2,4,6-trifluoro-N-[4-[4-fluoro-2-(trifluoromethyl)anilino]phenyl]benzamide
CID 90395970

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[4-[(4-oxo-1,2,3,5-tetrahydropyrazolo[3,4-c][1,8]naphthyridin-9-yl)amino]phenyl]-2-(trifluoromethyl)benzamide?
The IUPAC name of 4-fluoro-N-[4-[(4-oxo-1,2,3,5-tetrahydropyrazolo[3,4-c][1,8]naphthyridin-9-yl)amino]phenyl]-2-(trifluoromethyl)benzamide (CID 91177682) is 4-fluoro-N-[4-[(4-oxo-1,2,3,5-tetrahydropyrazolo[3,4-c][1,8]naphthyridin-9-yl)amino]phenyl]-2-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-fluoro-N-[4-[(4-oxo-1,2,3,5-tetrahydropyrazolo[3,4-c][1,8]naphthyridin-9-yl)amino]phenyl]-2-(trifluoromethyl)benzamide?
The canonical SMILES for 4-fluoro-N-[4-[(4-oxo-1,2,3,5-tetrahydropyrazolo[3,4-c][1,8]naphthyridin-9-yl)amino]phenyl]-2-(trifluoromethyl)benzamide is O=C(Nc1ccc(Nc2ccnc3[nH]c(=O)c4c(c23)CNN4)cc1)c1ccc(F)cc1C(F)(F)F.
What is the InChIKey of 4-fluoro-N-[4-[(4-oxo-1,2,3,5-tetrahydropyrazolo[3,4-c][1,8]naphthyridin-9-yl)amino]phenyl]-2-(trifluoromethyl)benzamide?
The InChIKey is KBAOGPMBUROAOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F4N6O2/c24-11-1-6-14(16(9-11)23(25,26)27)21(34)31-13-4-2-12(3-5-13)30-17-7-8-28-20-18(17)15-10-29-33-19(15)22(35)32-20/h1-9,29,33H,10H2,(H,31,34)(H2,28,30,32,35).
What are the key properties of 4-fluoro-N-[4-[(4-oxo-1,2,3,5-tetrahydropyrazolo[3,4-c][1,8]naphthyridin-9-yl)amino]phenyl]-2-(trifluoromethyl)benzamide?
4-fluoro-N-[4-[(4-oxo-1,2,3,5-tetrahydropyrazolo[3,4-c][1,8]naphthyridin-9-yl)amino]phenyl]-2-(trifluoromethyl)benzamide has a molecular weight of 484.41 g/mol, XLogP of 4.51, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[4-[(4-oxo-1,2,3,5-tetrahydropyrazolo[3,4-c][1,8]naphthyridin-9-yl)amino]phenyl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 91177682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).