6-[3-[2-fluoro-6-(trifluoromethyl)benzoyl]-2,4-dihydropyrimidin-1-yl]pyridazine-3-carboxylic acid

C17H12F4N4O3 — CID 69398476

IUPAC6-[3-[2-fluoro-6-(trifluoromethyl)benzoyl]-2,4-dihydropyrimidin-1-yl]pyridazine-3-carboxylic acid
SMILESO=C(O)c1ccc(N2C=CCN(C(=O)c3c(F)cccc3C(F)(F)F)C2)nn1
InChIInChI=1S/C17H12F4N4O3/c18-11-4-1-3-10(17(19,20)21)14(11)15(26)25-8-2-7-24(9-25)13-6-5-12(16(27)28)22-23-13/h1-7H,8-9H2,(H,27,28)
InChIKeyMWBHACJDCMZCPN-UHFFFAOYSA-N
MW396.30 g/mol
LogP2.77
Rot. Bonds3

About 6-[3-[2-fluoro-6-(trifluoromethyl)benzoyl]-2,4-dihydropyrimidin-1-yl]pyridazine-3-carboxylic acid

6-[3-[2-fluoro-6-(trifluoromethyl)benzoyl]-2,4-dihydropyrimidin-1-yl]pyridazine-3-carboxylic acid (PubChem CID 69398476) has the molecular formula C17H12F4N4O3 and a molecular weight of 396.30 g/mol. Its IUPAC name is 6-[3-[2-fluoro-6-(trifluoromethyl)benzoyl]-2,4-dihydropyrimidin-1-yl]pyridazine-3-carboxylic acid.

Molecular Properties

Compound Name6-[3-[2-fluoro-6-(trifluoromethyl)benzoyl]-2,4-dihydropyrimidin-1-yl]pyridazine-3-carboxylic acid
PubChem CID69398476
Molecular FormulaC17H12F4N4O3
Molecular Weight396.30 g/mol
Exact Mass396.08
IUPAC Name6-[3-[2-fluoro-6-(trifluoromethyl)benzoyl]-2,4-dihydropyrimidin-1-yl]pyridazine-3-carboxylic acid
SMILESO=C(O)c1ccc(N2C=CCN(C(=O)c3c(F)cccc3C(F)(F)F)C2)nn1
InChIInChI=1S/C17H12F4N4O3/c18-11-4-1-3-10(17(19,20)21)14(11)15(26)25-8-2-7-24(9-25)13-6-5-12(16(27)28)22-23-13/h1-7H,8-9H2,(H,27,28)
InChIKeyMWBHACJDCMZCPN-UHFFFAOYSA-N
XLogP2.77
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.30
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-[3-[2-fluoro-6-(trifluoromethyl)benzoyl]-2-oxo-4H-pyrimidin-1-yl]pyridazine-3-carboxylic acid
CID 69399256
N-propyl-6-[3-[2-(trifluoromethyl)benzoyl]-2,4-dihydropyrimidin-1-yl]pyridine-3-carboxamide
CID 69399822
N-(3-fluoro-2-methylphenyl)-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide
CID 25096737
N-(cyclopropylmethyl)-6-[2-fluoro-6-(trifluoromethyl)benzoyl]-7,8-dihydro-5H-1,6-naphthyridine-2-carboxamide
CID 69401436
N-ethyl-6-[3-[2-fluoro-6-(trifluoromethyl)benzoyl]-1,3-diazinan-1-yl]pyridine-3-carboxamide
CID 69399829
[2-fluoro-6-(trifluoromethyl)phenyl]-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 5092390
6-[4-[2-(trifluoromethyl)benzoyl]piperidin-1-yl]pyridazine-3-carboxylic acid
CID 67172316
6-[4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]pyridazine-3-carboxylic acid
CID 67172654
6-[4-[4-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]pyridazine-3-carboxylic acid
CID 66850025
CID 161042703
CID 161042703
hexanamide;6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid
CID 174505043
N-hydroxy-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide
CID 141143829

Frequently Asked Questions

What is the IUPAC name of 6-[3-[2-fluoro-6-(trifluoromethyl)benzoyl]-2,4-dihydropyrimidin-1-yl]pyridazine-3-carboxylic acid?
The IUPAC name of 6-[3-[2-fluoro-6-(trifluoromethyl)benzoyl]-2,4-dihydropyrimidin-1-yl]pyridazine-3-carboxylic acid (CID 69398476) is 6-[3-[2-fluoro-6-(trifluoromethyl)benzoyl]-2,4-dihydropyrimidin-1-yl]pyridazine-3-carboxylic acid.
What is the SMILES notation for 6-[3-[2-fluoro-6-(trifluoromethyl)benzoyl]-2,4-dihydropyrimidin-1-yl]pyridazine-3-carboxylic acid?
The canonical SMILES for 6-[3-[2-fluoro-6-(trifluoromethyl)benzoyl]-2,4-dihydropyrimidin-1-yl]pyridazine-3-carboxylic acid is O=C(O)c1ccc(N2C=CCN(C(=O)c3c(F)cccc3C(F)(F)F)C2)nn1.
What is the InChIKey of 6-[3-[2-fluoro-6-(trifluoromethyl)benzoyl]-2,4-dihydropyrimidin-1-yl]pyridazine-3-carboxylic acid?
The InChIKey is MWBHACJDCMZCPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F4N4O3/c18-11-4-1-3-10(17(19,20)21)14(11)15(26)25-8-2-7-24(9-25)13-6-5-12(16(27)28)22-23-13/h1-7H,8-9H2,(H,27,28).
What are the key properties of 6-[3-[2-fluoro-6-(trifluoromethyl)benzoyl]-2,4-dihydropyrimidin-1-yl]pyridazine-3-carboxylic acid?
6-[3-[2-fluoro-6-(trifluoromethyl)benzoyl]-2,4-dihydropyrimidin-1-yl]pyridazine-3-carboxylic acid has a molecular weight of 396.30 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[2-fluoro-6-(trifluoromethyl)benzoyl]-2,4-dihydropyrimidin-1-yl]pyridazine-3-carboxylic acid is sourced from PubChem (CID 69398476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).