2-fluoro-N-(5-oxo-2-phenyl-4,6,7,7a-tetrahydro-1H-pyrazolo[4,3-b]pyridin-3-yl)-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide

C24H18F4N6O2 — CID 145453067

IUPAC2-fluoro-N-(5-oxo-2-phenyl-4,6,7,7a-tetrahydro-1H-pyrazolo[4,3-b]pyridin-3-yl)-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
SMILESO=C1CCC2NN(c3ccccc3)C(NC(=O)c3cc(-c4ncccn4)c(C(F)(F)F)cc3F)=C2N1
InChIInChI=1S/C24H18F4N6O2/c25-17-12-16(24(26,27)28)14(21-29-9-4-10-30-21)11-15(17)23(36)32-22-20-18(7-8-19(35)31-20)33-34(22)13-5-2-1-3-6-13/h1-6,9-12,18,33H,7-8H2,(H,31,35)(H,32,36)
InChIKeyLHODCRZCACXKCH-UHFFFAOYSA-N
MW498.44 g/mol
LogP3.50
Rot. Bonds4

About 2-fluoro-N-(5-oxo-2-phenyl-4,6,7,7a-tetrahydro-1H-pyrazolo[4,3-b]pyridin-3-yl)-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide

2-fluoro-N-(5-oxo-2-phenyl-4,6,7,7a-tetrahydro-1H-pyrazolo[4,3-b]pyridin-3-yl)-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide (PubChem CID 145453067) has the molecular formula C24H18F4N6O2 and a molecular weight of 498.44 g/mol. Its IUPAC name is 2-fluoro-N-(5-oxo-2-phenyl-4,6,7,7a-tetrahydro-1H-pyrazolo[4,3-b]pyridin-3-yl)-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-fluoro-N-(5-oxo-2-phenyl-4,6,7,7a-tetrahydro-1H-pyrazolo[4,3-b]pyridin-3-yl)-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
PubChem CID145453067
Molecular FormulaC24H18F4N6O2
Molecular Weight498.44 g/mol
Exact Mass498.14
IUPAC Name2-fluoro-N-(5-oxo-2-phenyl-4,6,7,7a-tetrahydro-1H-pyrazolo[4,3-b]pyridin-3-yl)-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
SMILESO=C1CCC2NN(c3ccccc3)C(NC(=O)c3cc(-c4ncccn4)c(C(F)(F)F)cc3F)=C2N1
InChIInChI=1S/C24H18F4N6O2/c25-17-12-16(24(26,27)28)14(21-29-9-4-10-30-21)11-15(17)23(36)32-22-20-18(7-8-19(35)31-20)33-34(22)13-5-2-1-3-6-13/h1-6,9-12,18,33H,7-8H2,(H,31,35)(H,32,36)
InChIKeyLHODCRZCACXKCH-UHFFFAOYSA-N
XLogP3.50
TPSA99.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.44
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-fluoro-N-(5-oxo-2-phenyl-4,6,7,7a-tetrahydro-1H-pyrazolo[4,3-b]pyridin-3-yl)-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide with MolForge

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Related Compounds

Aminopyrimidine amide, 13d
CID 16118739
3-N-(2-aminopyrimidin-5-yl)-4-methyl-1-N-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide
CID 24823426
4-methyl-3-N-[2-[4-(4-methylpiperazin-4-ium-1-yl)anilino]pyrimidin-5-yl]-1-N-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide
CID 44629658
N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-(2-pyrimidin-5-ylethynyl)benzamide
CID 49797877
4-methyl-N-(4-((4-methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)-3-(pyrimidin-5-ylethynyl)benzamide
CID 24871562
4-methyl-N3-(pyrimidin-5-yl)-N1-(3-(trifluoromethyl)phenyl)isophthalamide
CID 44560451
N3-(2-acetamidopyrimidin-5-yl)-4-methyl-N1-(3-(trifluoromethyl)phenyl)isophthalamide
CID 44560587
3-((2-(cyclopropylamino)pyrimidin-5-yl)ethynyl)-4-methyl-N-(4-((4-methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)benzamide
CID 51037611
N-[2-(acetamidomethyl)-4-phenylpyrimidin-5-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118392437
US10370360, Example 13
CID 130364436
US10370360, Example 21
CID 130364443
3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 137660759

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-(5-oxo-2-phenyl-4,6,7,7a-tetrahydro-1H-pyrazolo[4,3-b]pyridin-3-yl)-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?
The IUPAC name of 2-fluoro-N-(5-oxo-2-phenyl-4,6,7,7a-tetrahydro-1H-pyrazolo[4,3-b]pyridin-3-yl)-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide (CID 145453067) is 2-fluoro-N-(5-oxo-2-phenyl-4,6,7,7a-tetrahydro-1H-pyrazolo[4,3-b]pyridin-3-yl)-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-fluoro-N-(5-oxo-2-phenyl-4,6,7,7a-tetrahydro-1H-pyrazolo[4,3-b]pyridin-3-yl)-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?
The canonical SMILES for 2-fluoro-N-(5-oxo-2-phenyl-4,6,7,7a-tetrahydro-1H-pyrazolo[4,3-b]pyridin-3-yl)-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide is O=C1CCC2NN(c3ccccc3)C(NC(=O)c3cc(-c4ncccn4)c(C(F)(F)F)cc3F)=C2N1.
What is the InChIKey of 2-fluoro-N-(5-oxo-2-phenyl-4,6,7,7a-tetrahydro-1H-pyrazolo[4,3-b]pyridin-3-yl)-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?
The InChIKey is LHODCRZCACXKCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F4N6O2/c25-17-12-16(24(26,27)28)14(21-29-9-4-10-30-21)11-15(17)23(36)32-22-20-18(7-8-19(35)31-20)33-34(22)13-5-2-1-3-6-13/h1-6,9-12,18,33H,7-8H2,(H,31,35)(H,32,36).
What are the key properties of 2-fluoro-N-(5-oxo-2-phenyl-4,6,7,7a-tetrahydro-1H-pyrazolo[4,3-b]pyridin-3-yl)-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?
2-fluoro-N-(5-oxo-2-phenyl-4,6,7,7a-tetrahydro-1H-pyrazolo[4,3-b]pyridin-3-yl)-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide has a molecular weight of 498.44 g/mol, XLogP of 3.50, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-(5-oxo-2-phenyl-4,6,7,7a-tetrahydro-1H-pyrazolo[4,3-b]pyridin-3-yl)-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 145453067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).