4-[[(1S)-5-carboxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-2-carboxylic acid

C25H21FN4O6 — CID 58686434

IUPAC4-[[(1S)-5-carboxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-2-carboxylic acid
SMILESCc1cc(CNC(=O)c2cc(C(=O)N[C@H]3CCc4cc(C(=O)O)ccc43)nc(C(=O)O)n2)ccc1F
InChIInChI=1S/C25H21FN4O6/c1-12-8-13(2-6-17(12)26)11-27-22(31)19-10-20(29-21(28-19)25(35)36)23(32)30-18-7-4-14-9-15(24(33)34)3-5-16(14)18/h2-3,5-6,8-10,18H,4,7,11H2,1H3,(H,27,31)(H,30,32)(H,33,34)(H,35,36)/t18-/m0/s1
InChIKeyGWKFXLHGEIAHHK-SFHVURJKSA-N
MW492.46 g/mol
LogP2.67
Rot. Bonds7

About 4-[[(1S)-5-carboxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-2-carboxylic acid

4-[[(1S)-5-carboxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-2-carboxylic acid (PubChem CID 58686434) has the molecular formula C25H21FN4O6 and a molecular weight of 492.46 g/mol. Its IUPAC name is 4-[[(1S)-5-carboxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-2-carboxylic acid.

Molecular Properties

Compound Name4-[[(1S)-5-carboxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-2-carboxylic acid
PubChem CID58686434
Molecular FormulaC25H21FN4O6
Molecular Weight492.46 g/mol
Exact Mass492.14
IUPAC Name4-[[(1S)-5-carboxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-2-carboxylic acid
SMILESCc1cc(CNC(=O)c2cc(C(=O)N[C@H]3CCc4cc(C(=O)O)ccc43)nc(C(=O)O)n2)ccc1F
InChIInChI=1S/C25H21FN4O6/c1-12-8-13(2-6-17(12)26)11-27-22(31)19-10-20(29-21(28-19)25(35)36)23(32)30-18-7-4-14-9-15(24(33)34)3-5-16(14)18/h2-3,5-6,8-10,18H,4,7,11H2,1H3,(H,27,31)(H,30,32)(H,33,34)(H,35,36)/t18-/m0/s1
InChIKeyGWKFXLHGEIAHHK-SFHVURJKSA-N
XLogP2.67
TPSA158.58 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.46
LogP ≤ 52.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 4-[[(1S)-5-carboxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-2-carboxylic acid with MolForge

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Related Compounds

(1S)-1-[[2-(dimethylamino)-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 58686572
2-amino-6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[(1S)-5-methyl-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
CID 58686241
methyl (1S)-1-[[2-cyano-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate
CID 58686343
methyl (1S)-1-[[2-(benzenesulfonamido)-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate
CID 58686578
2-amino-6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[(1S)-5-(1H-1,2,4-triazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
CID 58686442
(1S)-1-[[6-[[2-(4-fluoro-3-methylphenyl)acetyl]amino]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 71123383
6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-(5-methoxy-2,3-dihydro-1H-inden-1-yl)pyrimidine-4,6-dicarboxamide
CID 58686089
6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[(1S)-5-[(4-hydroxy-1-methylimidazol-2-yl)carbamoyl]-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
CID 91159312
4-N-[(1S)-5-(1,5-dimethyl-1,2,4-triazol-3-yl)-2,3-dihydro-1H-inden-1-yl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide
CID 58686187
(1S)-1-[[5-[[4-fluoro-3-(trifluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 90685400
4-N-[(1S)-4,5-dimethyl-2,3-dihydro-1H-inden-1-yl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide
CID 58686072
6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[(1S)-5-(2-methyltetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
CID 11576720

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-5-carboxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-2-carboxylic acid?
The IUPAC name of 4-[[(1S)-5-carboxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-2-carboxylic acid (CID 58686434) is 4-[[(1S)-5-carboxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-2-carboxylic acid.
What is the SMILES notation for 4-[[(1S)-5-carboxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-2-carboxylic acid?
The canonical SMILES for 4-[[(1S)-5-carboxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-2-carboxylic acid is Cc1cc(CNC(=O)c2cc(C(=O)N[C@H]3CCc4cc(C(=O)O)ccc43)nc(C(=O)O)n2)ccc1F.
What is the InChIKey of 4-[[(1S)-5-carboxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-2-carboxylic acid?
The InChIKey is GWKFXLHGEIAHHK-SFHVURJKSA-N. The full InChI is InChI=1S/C25H21FN4O6/c1-12-8-13(2-6-17(12)26)11-27-22(31)19-10-20(29-21(28-19)25(35)36)23(32)30-18-7-4-14-9-15(24(33)34)3-5-16(14)18/h2-3,5-6,8-10,18H,4,7,11H2,1H3,(H,27,31)(H,30,32)(H,33,34)(H,35,36)/t18-/m0/s1.
What are the key properties of 4-[[(1S)-5-carboxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-2-carboxylic acid?
4-[[(1S)-5-carboxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-2-carboxylic acid has a molecular weight of 492.46 g/mol, XLogP of 2.67, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-5-carboxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-2-carboxylic acid is sourced from PubChem (CID 58686434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).