(1S)-1-[[6-[[2-(4-fluoro-3-methylphenyl)acetyl]amino]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid

C24H21FN4O4 — CID 71123383

IUPAC(1S)-1-[[6-[[2-(4-fluoro-3-methylphenyl)acetyl]amino]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESCc1cc(CC(=O)Nc2cc(C(=O)N[C@H]3CCc4cc(C(=O)O)ccc43)ncn2)ccc1F
InChIInChI=1S/C24H21FN4O4/c1-13-8-14(2-6-18(13)25)9-22(30)29-21-11-20(26-12-27-21)23(31)28-19-7-4-15-10-16(24(32)33)3-5-17(15)19/h2-3,5-6,8,10-12,19H,4,7,9H2,1H3,(H,28,31)(H,32,33)(H,26,27,29,30)/t19-/m0/s1
InChIKeySLCHYLUICFZONZ-IBGZPJMESA-N
MW448.45 g/mol
LogP3.22
Rot. Bonds6

About (1S)-1-[[6-[[2-(4-fluoro-3-methylphenyl)acetyl]amino]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid

(1S)-1-[[6-[[2-(4-fluoro-3-methylphenyl)acetyl]amino]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 71123383) has the molecular formula C24H21FN4O4 and a molecular weight of 448.45 g/mol. Its IUPAC name is (1S)-1-[[6-[[2-(4-fluoro-3-methylphenyl)acetyl]amino]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid.

Molecular Properties

Compound Name(1S)-1-[[6-[[2-(4-fluoro-3-methylphenyl)acetyl]amino]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
PubChem CID71123383
Molecular FormulaC24H21FN4O4
Molecular Weight448.45 g/mol
Exact Mass448.15
IUPAC Name(1S)-1-[[6-[[2-(4-fluoro-3-methylphenyl)acetyl]amino]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESCc1cc(CC(=O)Nc2cc(C(=O)N[C@H]3CCc4cc(C(=O)O)ccc43)ncn2)ccc1F
InChIInChI=1S/C24H21FN4O4/c1-13-8-14(2-6-18(13)25)9-22(30)29-21-11-20(26-12-27-21)23(31)28-19-7-4-15-10-16(24(32)33)3-5-17(15)19/h2-3,5-6,8,10-12,19H,4,7,9H2,1H3,(H,28,31)(H,32,33)(H,26,27,29,30)/t19-/m0/s1
InChIKeySLCHYLUICFZONZ-IBGZPJMESA-N
XLogP3.22
TPSA121.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.45
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[(1S)-5-carboxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-2-carboxylic acid
CID 58686434
(1S)-1-[[2-(dimethylamino)-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 58686572
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
methyl (1S)-1-[[6-[[2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetyl]amino]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate
CID 71123365
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
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
6-[[(1S)-5-methoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylic acid;6-methoxycarbonylpyrimidine-4-carboxylic acid;methyl 6-[[(1S)-5-methoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylate
CID 157286195
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
(1S)-1-[[6-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 58686765
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

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[[6-[[2-(4-fluoro-3-methylphenyl)acetyl]amino]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid?
The IUPAC name of (1S)-1-[[6-[[2-(4-fluoro-3-methylphenyl)acetyl]amino]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid (CID 71123383) is (1S)-1-[[6-[[2-(4-fluoro-3-methylphenyl)acetyl]amino]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid.
What is the SMILES notation for (1S)-1-[[6-[[2-(4-fluoro-3-methylphenyl)acetyl]amino]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid?
The canonical SMILES for (1S)-1-[[6-[[2-(4-fluoro-3-methylphenyl)acetyl]amino]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid is Cc1cc(CC(=O)Nc2cc(C(=O)N[C@H]3CCc4cc(C(=O)O)ccc43)ncn2)ccc1F.
What is the InChIKey of (1S)-1-[[6-[[2-(4-fluoro-3-methylphenyl)acetyl]amino]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid?
The InChIKey is SLCHYLUICFZONZ-IBGZPJMESA-N. The full InChI is InChI=1S/C24H21FN4O4/c1-13-8-14(2-6-18(13)25)9-22(30)29-21-11-20(26-12-27-21)23(31)28-19-7-4-15-10-16(24(32)33)3-5-17(15)19/h2-3,5-6,8,10-12,19H,4,7,9H2,1H3,(H,28,31)(H,32,33)(H,26,27,29,30)/t19-/m0/s1.
What are the key properties of (1S)-1-[[6-[[2-(4-fluoro-3-methylphenyl)acetyl]amino]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid?
(1S)-1-[[6-[[2-(4-fluoro-3-methylphenyl)acetyl]amino]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid has a molecular weight of 448.45 g/mol, XLogP of 3.22, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[[6-[[2-(4-fluoro-3-methylphenyl)acetyl]amino]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid is sourced from PubChem (CID 71123383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).