2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-[[(1R,3S)-3-(2-oxo-2-phenylmethoxyethyl)cyclohexyl]methyl]pyrimidine-4-carboxylic acid

C29H26F3N3O4 — CID 157151957

IUPAC2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-[[(1R,3S)-3-(2-oxo-2-phenylmethoxyethyl)cyclohexyl]methyl]pyrimidine-4-carboxylic acid
SMILESO=C(C[C@H]1CCC[C@@H](Cc2nc(-c3c[nH]c4c(F)cc(F)cc34)nc(C(=O)O)c2F)C1)OCc1ccccc1
InChIInChI=1S/C29H26F3N3O4/c30-19-12-20-21(14-33-26(20)22(31)13-19)28-34-23(25(32)27(35-28)29(37)38)10-17-7-4-8-18(9-17)11-24(36)39-15-16-5-2-1-3-6-16/h1-3,5-6,12-14,17-18,33H,4,7-11,15H2,(H,37,38)/t17-,18+/m1/s1
InChIKeyTUMOHUXTCWSEFK-MSOLQXFVSA-N
MW537.54 g/mol
LogP6.22
Rot. Bonds8

About 2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-[[(1R,3S)-3-(2-oxo-2-phenylmethoxyethyl)cyclohexyl]methyl]pyrimidine-4-carboxylic acid

2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-[[(1R,3S)-3-(2-oxo-2-phenylmethoxyethyl)cyclohexyl]methyl]pyrimidine-4-carboxylic acid (PubChem CID 157151957) has the molecular formula C29H26F3N3O4 and a molecular weight of 537.54 g/mol. Its IUPAC name is 2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-[[(1R,3S)-3-(2-oxo-2-phenylmethoxyethyl)cyclohexyl]methyl]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-[[(1R,3S)-3-(2-oxo-2-phenylmethoxyethyl)cyclohexyl]methyl]pyrimidine-4-carboxylic acid
PubChem CID157151957
Molecular FormulaC29H26F3N3O4
Molecular Weight537.54 g/mol
Exact Mass537.19
IUPAC Name2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-[[(1R,3S)-3-(2-oxo-2-phenylmethoxyethyl)cyclohexyl]methyl]pyrimidine-4-carboxylic acid
SMILESO=C(C[C@H]1CCC[C@@H](Cc2nc(-c3c[nH]c4c(F)cc(F)cc34)nc(C(=O)O)c2F)C1)OCc1ccccc1
InChIInChI=1S/C29H26F3N3O4/c30-19-12-20-21(14-33-26(20)22(31)13-19)28-34-23(25(32)27(35-28)29(37)38)10-17-7-4-8-18(9-17)11-24(36)39-15-16-5-2-1-3-6-16/h1-3,5-6,12-14,17-18,33H,4,7-11,15H2,(H,37,38)/t17-,18+/m1/s1
InChIKeyTUMOHUXTCWSEFK-MSOLQXFVSA-N
XLogP6.22
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.54
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-[[(1R,3S)-3-(2-oxo-2-phenylmethoxyethyl)cyclohexyl]methyl]pyrimidine-4-carboxylic acid with MolForge

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Related Compounds

ethyl 2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoro-6-[[(1R,3S)-3-(2-oxo-2-phenylmethoxyethyl)cyclohexyl]methyl]pyrimidine-4-carboxylate
CID 157151958
benzyl 2-[(1S,3R)-3-methylcyclohexyl]acetate
CID 135265580
cis-(1R,3S)-3-(2-oxo-2-phenylmethoxyethyl)cyclohexane-1-carboxylic acid
CID 158241245
benzyl 2-[(1S,3R)-3-aminocyclohexyl]acetate;benzyl 2-[(1S,3R)-3-(pyrazin-2-ylmethyl)cyclohexyl]acetate;cis-(1S,3R)-3-(pyrazin-2-ylmethyl)cyclohexan-1-amine;5-fluoro-3-[5-fluoro-4-[[(1S,3R)-3-(pyrazin-2-ylmethyl)cyclohexyl]methyl]pyrimidin-2-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-fluoro-3-[5-fluoro-4-[[(1S,3R)-3-(pyrazin-2-ylmethyl)cyclohexyl]methyl]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine
CID 159190254
benzyl N-[4-(5,7-difluoro-1H-indol-3-yl)cyclohex-3-en-1-yl]-N-methylcarbamate
CID 166579522
benzyl 2-[(1S,3R)-3-acetylcyclohexyl]acetate
CID 158241246
3-[[8-cyclopropyl-2-(5,7-difluoro-1H-indol-3-yl)quinazolin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 159372182
(3-fluorophenyl)methyl 2-cyclopentylacetate
CID 78760193
(2R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenoxypyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 134272847
3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 134263799
5-[3-(2-ethoxyethoxy)phenyl]-1-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]cyclohexyl]pentan-2-one
CID 160733089
benzyl 2-cyclohexylacetate;2-methylbenzene-1,3-dicarboxylic acid
CID 174482576

Frequently Asked Questions

What is the IUPAC name of 2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-[[(1R,3S)-3-(2-oxo-2-phenylmethoxyethyl)cyclohexyl]methyl]pyrimidine-4-carboxylic acid?
The IUPAC name of 2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-[[(1R,3S)-3-(2-oxo-2-phenylmethoxyethyl)cyclohexyl]methyl]pyrimidine-4-carboxylic acid (CID 157151957) is 2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-[[(1R,3S)-3-(2-oxo-2-phenylmethoxyethyl)cyclohexyl]methyl]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-[[(1R,3S)-3-(2-oxo-2-phenylmethoxyethyl)cyclohexyl]methyl]pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-[[(1R,3S)-3-(2-oxo-2-phenylmethoxyethyl)cyclohexyl]methyl]pyrimidine-4-carboxylic acid is O=C(C[C@H]1CCC[C@@H](Cc2nc(-c3c[nH]c4c(F)cc(F)cc34)nc(C(=O)O)c2F)C1)OCc1ccccc1.
What is the InChIKey of 2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-[[(1R,3S)-3-(2-oxo-2-phenylmethoxyethyl)cyclohexyl]methyl]pyrimidine-4-carboxylic acid?
The InChIKey is TUMOHUXTCWSEFK-MSOLQXFVSA-N. The full InChI is InChI=1S/C29H26F3N3O4/c30-19-12-20-21(14-33-26(20)22(31)13-19)28-34-23(25(32)27(35-28)29(37)38)10-17-7-4-8-18(9-17)11-24(36)39-15-16-5-2-1-3-6-16/h1-3,5-6,12-14,17-18,33H,4,7-11,15H2,(H,37,38)/t17-,18+/m1/s1.
What are the key properties of 2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-[[(1R,3S)-3-(2-oxo-2-phenylmethoxyethyl)cyclohexyl]methyl]pyrimidine-4-carboxylic acid?
2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-[[(1R,3S)-3-(2-oxo-2-phenylmethoxyethyl)cyclohexyl]methyl]pyrimidine-4-carboxylic acid has a molecular weight of 537.54 g/mol, XLogP of 6.22, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-[[(1R,3S)-3-(2-oxo-2-phenylmethoxyethyl)cyclohexyl]methyl]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 157151957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).