6-fluoro-7-(5-fluoro-2-pyridinyl)-3-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]quinazolin-4-one

C23H19F5N6O2 — CID 169118249

IUPAC6-fluoro-7-(5-fluoro-2-pyridinyl)-3-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]quinazolin-4-one
SMILESC[C@@H](CCCn1cnc2cc(-c3ccc(F)cn3)c(F)cc2c1=O)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C23H19F5N6O2/c1-12(32-19-10-31-33-21(35)20(19)23(26,27)28)3-2-6-34-11-30-18-8-14(16(25)7-15(18)22(34)36)17-5-4-13(24)9-29-17/h4-5,7-12H,2-3,6H2,1H3,(H2,32,33,35)/t12-/m0/s1
InChIKeyWQXABBLDVFNUCE-LBPRGKRZSA-N
MW506.44 g/mol
LogP4.12
Rot. Bonds7

About 6-fluoro-7-(5-fluoro-2-pyridinyl)-3-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]quinazolin-4-one

6-fluoro-7-(5-fluoro-2-pyridinyl)-3-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]quinazolin-4-one (PubChem CID 169118249) has the molecular formula C23H19F5N6O2 and a molecular weight of 506.44 g/mol. Its IUPAC name is 6-fluoro-7-(5-fluoro-2-pyridinyl)-3-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]quinazolin-4-one.

Molecular Properties

Compound Name6-fluoro-7-(5-fluoro-2-pyridinyl)-3-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]quinazolin-4-one
PubChem CID169118249
Molecular FormulaC23H19F5N6O2
Molecular Weight506.44 g/mol
Exact Mass506.15
IUPAC Name6-fluoro-7-(5-fluoro-2-pyridinyl)-3-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]quinazolin-4-one
SMILESC[C@@H](CCCn1cnc2cc(-c3ccc(F)cn3)c(F)cc2c1=O)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C23H19F5N6O2/c1-12(32-19-10-31-33-21(35)20(19)23(26,27)28)3-2-6-34-11-30-18-8-14(16(25)7-15(18)22(34)36)17-5-4-13(24)9-29-17/h4-5,7-12H,2-3,6H2,1H3,(H2,32,33,35)/t12-/m0/s1
InChIKeyWQXABBLDVFNUCE-LBPRGKRZSA-N
XLogP4.12
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.44
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-fluoro-7-(5-fluoro-2-pyridinyl)-3-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]quinazolin-4-one with MolForge

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Related Compounds

3-(4-Oxo-3,4-Dihydroquinazolin-2-Yl)-N-[(1r)-1-(Pyridin-2-Yl)ethyl]propanamide
CID 135566762
3-(4-Oxo-3,4-Dihydroquinazolin-2-Yl)-N-[(1s)-1-(Pyridin-2-Yl)ethyl]propanamide
CID 135566761
2-amino-N-(4-(trifluoromethyl)phenyl)-4-(3-(trifluoromethyl)pyridin-2-yl)benzamide
CID 10455072
2-Isopropyl-11-oxo-11H-pyrido[2,1-b]quinazoline-8-carboxylic acid (6-pyridin-3-yl-hexyl)-amide
CID 13557454
2-Isopropyl-11-oxo-11H-pyrido[2,1-b]quinazoline-8-carboxylic acid (4-pyridin-3-yl-butyl)-amide
CID 13557460
2-Methyl-11-oxo-11H-pyrido[2,1-b]quinazoline-8-carboxylic acid (4-pyridin-3-yl-butyl)-amide
CID 13557472
11-Oxo-11H-pyrido[2,1-b]quinazoline-8-carboxylic acid (4-pyridin-3-yl-butyl)-amide
CID 13557475
2-Isopropyl-11-oxo-11H-pyrido[2,1-b]quinazoline-8-carboxylic acid (4-pyridin-2-yl-butyl)-amide
CID 13557479
2,3-dimethyl-11-oxo-N-[4-(3-pyridinyl)butyl]-11H-pyrido[2,1-b]quinazoline-8-carboxamide
CID 13557496
11-oxo-2-propan-2-yl-N-(4-pyridin-3-ylbutan-2-yl)pyrido[2,1-b]quinazoline-8-carboxamide
CID 13557498
11-oxo-2-propan-2-yl-N-(5-pyridin-3-ylpentan-2-yl)pyrido[2,1-b]quinazoline-8-carboxamide
CID 13557504
(R)-N-(1-(3-(4-fluorophenyl)-4-oxo-3,4-dihydroquinazolin-2-yl)ethyl)-N-(pyridin-3-ylmethyl)-2-(4-(trifluoromethyl)phenyl)acetamide
CID 44426705

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-7-(5-fluoro-2-pyridinyl)-3-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]quinazolin-4-one?
The IUPAC name of 6-fluoro-7-(5-fluoro-2-pyridinyl)-3-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]quinazolin-4-one (CID 169118249) is 6-fluoro-7-(5-fluoro-2-pyridinyl)-3-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]quinazolin-4-one.
What is the SMILES notation for 6-fluoro-7-(5-fluoro-2-pyridinyl)-3-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]quinazolin-4-one?
The canonical SMILES for 6-fluoro-7-(5-fluoro-2-pyridinyl)-3-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]quinazolin-4-one is C[C@@H](CCCn1cnc2cc(-c3ccc(F)cn3)c(F)cc2c1=O)Nc1cn[nH]c(=O)c1C(F)(F)F.
What is the InChIKey of 6-fluoro-7-(5-fluoro-2-pyridinyl)-3-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]quinazolin-4-one?
The InChIKey is WQXABBLDVFNUCE-LBPRGKRZSA-N. The full InChI is InChI=1S/C23H19F5N6O2/c1-12(32-19-10-31-33-21(35)20(19)23(26,27)28)3-2-6-34-11-30-18-8-14(16(25)7-15(18)22(34)36)17-5-4-13(24)9-29-17/h4-5,7-12H,2-3,6H2,1H3,(H2,32,33,35)/t12-/m0/s1.
What are the key properties of 6-fluoro-7-(5-fluoro-2-pyridinyl)-3-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]quinazolin-4-one?
6-fluoro-7-(5-fluoro-2-pyridinyl)-3-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]quinazolin-4-one has a molecular weight of 506.44 g/mol, XLogP of 4.12, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-7-(5-fluoro-2-pyridinyl)-3-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]quinazolin-4-one is sourced from PubChem (CID 169118249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).