6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid;methyl 3-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2-oxo-1,3-dihydroindole-6-carboxylate

C38H32F2N8O8 — CID 159257823

IUPAC6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid;methyl 3-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2-oxo-1,3-dihydroindole-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)NC(=O)C2NC(=O)c1cc(C(=O)NCc2ccc(F)c(C)c2)ncn1.Cc1cc(CNC(=O)c2cc(C(=O)O)ncn2)ccc1F
InChIInChI=1S/C24H20FN5O5.C14H12FN3O3/c1-12-7-13(3-6-16(12)25)10-26-21(31)18-9-19(28-11-27-18)22(32)30-20-15-5-4-14(24(34)35-2)8-17(15)29-23(20)33;1-8-4-9(2-3-10(8)15)6-16-13(19)11-5-12(14(20)21)18-7-17-11/h3-9,11,20H,10H2,1-2H3,(H,26,31)(H,29,33)(H,30,32);2-5,7H,6H2,1H3,(H,16,19)(H,20,21)
InChIKeyKWCXHXCBAQINDD-UHFFFAOYSA-N
MW766.72 g/mol
LogP3.62
Rot. Bonds10

About 6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid;methyl 3-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2-oxo-1,3-dihydroindole-6-carboxylate

6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid;methyl 3-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2-oxo-1,3-dihydroindole-6-carboxylate (PubChem CID 159257823) has the molecular formula C38H32F2N8O8 and a molecular weight of 766.72 g/mol. Its IUPAC name is 6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid;methyl 3-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2-oxo-1,3-dihydroindole-6-carboxylate.

Molecular Properties

Compound Name6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid;methyl 3-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2-oxo-1,3-dihydroindole-6-carboxylate
PubChem CID159257823
Molecular FormulaC38H32F2N8O8
Molecular Weight766.72 g/mol
Exact Mass766.23
IUPAC Name6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid;methyl 3-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2-oxo-1,3-dihydroindole-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)NC(=O)C2NC(=O)c1cc(C(=O)NCc2ccc(F)c(C)c2)ncn1.Cc1cc(CNC(=O)c2cc(C(=O)O)ncn2)ccc1F
InChIInChI=1S/C24H20FN5O5.C14H12FN3O3/c1-12-7-13(3-6-16(12)25)10-26-21(31)18-9-19(28-11-27-18)22(32)30-20-15-5-4-14(24(34)35-2)8-17(15)29-23(20)33;1-8-4-9(2-3-10(8)15)6-16-13(19)11-5-12(14(20)21)18-7-17-11/h3-9,11,20H,10H2,1-2H3,(H,26,31)(H,29,33)(H,30,32);2-5,7H,6H2,1H3,(H,16,19)(H,20,21)
InChIKeyKWCXHXCBAQINDD-UHFFFAOYSA-N
XLogP3.62
TPSA231.56 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.72
LogP ≤ 53.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze 6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid;methyl 3-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2-oxo-1,3-dihydroindole-6-carboxylate with MolForge

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Related Compounds

Methyl 3-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2-oxo-1,3-dihydroindole-6-carboxylate
CID 58686772
methyl 4-[(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]benzoate
CID 58916763
6-[[(2R)-4-ethoxy-1-[4-(3-fluorophenyl)phenyl]-4-oxobutan-2-yl]carbamoyl]pyrimidine-4-carboxylic acid
CID 59607816
6-[[4-Ethoxy-1-[4-(3-fluorophenyl)phenyl]-4-oxobutan-2-yl]carbamoyl]pyrimidine-4-carboxylic acid
CID 72337186
Methyl 4-[[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-dihydroxymethyl]benzoate
CID 123438813
4-[(2R,4R)-4-[2-[3,5-bis(trifluoromethyl)anilino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-methylpiperidine-1-carbonyl]pyridine-2-carboxylic acid
CID 156084459
4-[(2R,4R)-2-methyl-4-[2-[3-methyl-5-(trifluoromethyl)anilino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]piperidine-1-carbonyl]pyridine-2-carboxylic acid
CID 156084484
methyl 4-[(2R,4R)-4-[2-[3,5-bis(trifluoromethyl)anilino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-methylpiperidine-1-carbonyl]pyridine-2-carboxylate
CID 156084662
4-[(2R,4S)-4-[2-[3,5-bis(trifluoromethyl)anilino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-methylpiperidine-1-carbonyl]pyridine-2-carboxylic acid
CID 156084771
methyl 4-[(2R,4R)-2-methyl-4-[2-[3-methyl-5-(trifluoromethyl)anilino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]piperidine-1-carbonyl]pyridine-2-carboxylate
CID 156084791
methyl 4-[(2R,4S)-4-[2-[3,5-bis(trifluoromethyl)anilino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-methylpiperidine-1-carbonyl]pyridine-2-carboxylate
CID 156084792
4-[4-[2-[3-Methyl-5-(trifluoromethyl)anilino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]piperidine-1-carbonyl]pyridine-2-carboxylic acid
CID 156100424

Frequently Asked Questions

What is the IUPAC name of 6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid;methyl 3-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2-oxo-1,3-dihydroindole-6-carboxylate?
The IUPAC name of 6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid;methyl 3-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2-oxo-1,3-dihydroindole-6-carboxylate (CID 159257823) is 6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid;methyl 3-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2-oxo-1,3-dihydroindole-6-carboxylate.
What is the SMILES notation for 6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid;methyl 3-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2-oxo-1,3-dihydroindole-6-carboxylate?
The canonical SMILES for 6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid;methyl 3-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2-oxo-1,3-dihydroindole-6-carboxylate is COC(=O)c1ccc2c(c1)NC(=O)C2NC(=O)c1cc(C(=O)NCc2ccc(F)c(C)c2)ncn1.Cc1cc(CNC(=O)c2cc(C(=O)O)ncn2)ccc1F.
What is the InChIKey of 6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid;methyl 3-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2-oxo-1,3-dihydroindole-6-carboxylate?
The InChIKey is KWCXHXCBAQINDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN5O5.C14H12FN3O3/c1-12-7-13(3-6-16(12)25)10-26-21(31)18-9-19(28-11-27-18)22(32)30-20-15-5-4-14(24(34)35-2)8-17(15)29-23(20)33;1-8-4-9(2-3-10(8)15)6-16-13(19)11-5-12(14(20)21)18-7-17-11/h3-9,11,20H,10H2,1-2H3,(H,26,31)(H,29,33)(H,30,32);2-5,7H,6H2,1H3,(H,16,19)(H,20,21).
What are the key properties of 6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid;methyl 3-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2-oxo-1,3-dihydroindole-6-carboxylate?
6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid;methyl 3-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2-oxo-1,3-dihydroindole-6-carboxylate has a molecular weight of 766.72 g/mol, XLogP of 3.62, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid;methyl 3-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2-oxo-1,3-dihydroindole-6-carboxylate is sourced from PubChem (CID 159257823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).