1-[2-[5-acetyl-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-4-propan-2-ylpiperidine-4-carboxylic acid;1-[3-(4-chloro-5-fluoropyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]ethanone

C41H38ClF4N9O4 — CID 158794748

IUPAC1-[2-[5-acetyl-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-4-propan-2-ylpiperidine-4-carboxylic acid;1-[3-(4-chloro-5-fluoropyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]ethanone
SMILESCC(=O)c1cc(-c2ncc(F)c(Cl)n2)nn1Cc1ccccc1F.CC(=O)c1cc(-c2ncc(F)c(N3CCC(C(=O)O)(C(C)C)CC3)n2)nn1Cc1ccccc1F
InChIInChI=1S/C25H27F2N5O3.C16H11ClF2N4O/c1-15(2)25(24(34)35)8-10-31(11-9-25)23-19(27)13-28-22(29-23)20-12-21(16(3)33)32(30-20)14-17-6-4-5-7-18(17)26;1-9(24)14-6-13(16-20-7-12(19)15(17)21-16)22-23(14)8-10-4-2-3-5-11(10)18/h4-7,12-13,15H,8-11,14H2,1-3H3,(H,34,35);2-7H,8H2,1H3
InChIKeyISSNYEAOLDNHHI-UHFFFAOYSA-N
MW832.26 g/mol
LogP7.72
Rot. Bonds11

About 1-[2-[5-acetyl-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-4-propan-2-ylpiperidine-4-carboxylic acid;1-[3-(4-chloro-5-fluoropyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]ethanone

1-[2-[5-acetyl-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-4-propan-2-ylpiperidine-4-carboxylic acid;1-[3-(4-chloro-5-fluoropyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]ethanone (PubChem CID 158794748) has the molecular formula C41H38ClF4N9O4 and a molecular weight of 832.26 g/mol. Its IUPAC name is 1-[2-[5-acetyl-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-4-propan-2-ylpiperidine-4-carboxylic acid;1-[3-(4-chloro-5-fluoropyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[2-[5-acetyl-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-4-propan-2-ylpiperidine-4-carboxylic acid;1-[3-(4-chloro-5-fluoropyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]ethanone
PubChem CID158794748
Molecular FormulaC41H38ClF4N9O4
Molecular Weight832.26 g/mol
Exact Mass831.27
IUPAC Name1-[2-[5-acetyl-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-4-propan-2-ylpiperidine-4-carboxylic acid;1-[3-(4-chloro-5-fluoropyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]ethanone
SMILESCC(=O)c1cc(-c2ncc(F)c(Cl)n2)nn1Cc1ccccc1F.CC(=O)c1cc(-c2ncc(F)c(N3CCC(C(=O)O)(C(C)C)CC3)n2)nn1Cc1ccccc1F
InChIInChI=1S/C25H27F2N5O3.C16H11ClF2N4O/c1-15(2)25(24(34)35)8-10-31(11-9-25)23-19(27)13-28-22(29-23)20-12-21(16(3)33)32(30-20)14-17-6-4-5-7-18(17)26;1-9(24)14-6-13(16-20-7-12(19)15(17)21-16)22-23(14)8-10-4-2-3-5-11(10)18/h4-7,12-13,15H,8-11,14H2,1-3H3,(H,34,35);2-7H,8H2,1H3
InChIKeyISSNYEAOLDNHHI-UHFFFAOYSA-N
XLogP7.72
TPSA161.88 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500832.26
LogP ≤ 57.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 1-[2-[5-acetyl-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-4-propan-2-ylpiperidine-4-carboxylic acid;1-[3-(4-chloro-5-fluoropyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]ethanone with MolForge

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Related Compounds

1-[3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-5-fluoropyrimidin-2-yl]-1-[(2-methylphenyl)methyl]pyrazol-5-yl]ethanone
CID 145046945
(4S)-1-[2-[5-acetyl-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-4-methylpiperidin-3-one
CID 145047090
1-[1-[(2-fluorophenyl)methyl]-3-[5-fluoro-4-[3-(trifluoromethyl)piperazin-1-yl]pyrimidin-2-yl]pyrazol-5-yl]ethanone
CID 118233328
2-[[2-[5-acetyl-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid
CID 118971437
1-[2-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]ethanone
CID 118697584
1-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-[(Z)-1-(methylideneamino)-2-methylsulfanylethenyl]pyrazol-3-yl]pyrimidin-4-yl]-methylamino]methyl]cyclopropane-1-carboxylic acid
CID 155178316
1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2-hydroxypiperidine-2-carboxylic acid
CID 164622244
1-[1-[4-chloro-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]ethoxycarbonyl]cyclopropane-1-carboxylic acid
CID 174683113
7-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-methoxypyrazol-3-yl]pyrimidin-4-yl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 118971847
1-[1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]piperidin-4-yl]sulfonylpropan-2-one
CID 147914844
3-[1-[(2-fluorophenyl)methyl]-3-(5-fluoro-4-piperidin-1-ylpyrimidin-2-yl)pyrazol-5-yl]-1,2-oxazole;formic acid
CID 144886548
3-[3-[5-fluoro-4-(4-methylpiperidin-1-yl)pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole
CID 123325967

Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-acetyl-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-4-propan-2-ylpiperidine-4-carboxylic acid;1-[3-(4-chloro-5-fluoropyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]ethanone?
The IUPAC name of 1-[2-[5-acetyl-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-4-propan-2-ylpiperidine-4-carboxylic acid;1-[3-(4-chloro-5-fluoropyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]ethanone (CID 158794748) is 1-[2-[5-acetyl-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-4-propan-2-ylpiperidine-4-carboxylic acid;1-[3-(4-chloro-5-fluoropyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]ethanone.
What is the SMILES notation for 1-[2-[5-acetyl-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-4-propan-2-ylpiperidine-4-carboxylic acid;1-[3-(4-chloro-5-fluoropyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]ethanone?
The canonical SMILES for 1-[2-[5-acetyl-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-4-propan-2-ylpiperidine-4-carboxylic acid;1-[3-(4-chloro-5-fluoropyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]ethanone is CC(=O)c1cc(-c2ncc(F)c(Cl)n2)nn1Cc1ccccc1F.CC(=O)c1cc(-c2ncc(F)c(N3CCC(C(=O)O)(C(C)C)CC3)n2)nn1Cc1ccccc1F.
What is the InChIKey of 1-[2-[5-acetyl-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-4-propan-2-ylpiperidine-4-carboxylic acid;1-[3-(4-chloro-5-fluoropyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]ethanone?
The InChIKey is ISSNYEAOLDNHHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N5O3.C16H11ClF2N4O/c1-15(2)25(24(34)35)8-10-31(11-9-25)23-19(27)13-28-22(29-23)20-12-21(16(3)33)32(30-20)14-17-6-4-5-7-18(17)26;1-9(24)14-6-13(16-20-7-12(19)15(17)21-16)22-23(14)8-10-4-2-3-5-11(10)18/h4-7,12-13,15H,8-11,14H2,1-3H3,(H,34,35);2-7H,8H2,1H3.
What are the key properties of 1-[2-[5-acetyl-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-4-propan-2-ylpiperidine-4-carboxylic acid;1-[3-(4-chloro-5-fluoropyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]ethanone?
1-[2-[5-acetyl-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-4-propan-2-ylpiperidine-4-carboxylic acid;1-[3-(4-chloro-5-fluoropyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]ethanone has a molecular weight of 832.26 g/mol, XLogP of 7.72, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-acetyl-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-4-propan-2-ylpiperidine-4-carboxylic acid;1-[3-(4-chloro-5-fluoropyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]ethanone is sourced from PubChem (CID 158794748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).