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

C25H23FN4O4 — CID 11583484

IUPAC(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESCc1cc(CNC(=O)c2cc(C(=O)N[C@H]3CCc4c3ccc(C(=O)O)c4C)ncn2)ccc1F
InChIInChI=1S/C25H23FN4O4/c1-13-9-15(3-7-19(13)26)11-27-23(31)21-10-22(29-12-28-21)24(32)30-20-8-6-16-14(2)17(25(33)34)4-5-18(16)20/h3-5,7,9-10,12,20H,6,8,11H2,1-2H3,(H,27,31)(H,30,32)(H,33,34)/t20-/m0/s1
InChIKeyBOPZVCOEOUFQET-FQEVSTJZSA-N
MW462.48 g/mol
LogP3.28
Rot. Bonds6

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

(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 11583484) has the molecular formula C25H23FN4O4 and a molecular weight of 462.48 g/mol. Its IUPAC name is (1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid.

Molecular Properties

Compound Name(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
PubChem CID11583484
Molecular FormulaC25H23FN4O4
Molecular Weight462.48 g/mol
Exact Mass462.17
IUPAC Name(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESCc1cc(CNC(=O)c2cc(C(=O)N[C@H]3CCc4c3ccc(C(=O)O)c4C)ncn2)ccc1F
InChIInChI=1S/C25H23FN4O4/c1-13-9-15(3-7-19(13)26)11-27-23(31)21-10-22(29-12-28-21)24(32)30-20-8-6-16-14(2)17(25(33)34)4-5-18(16)20/h3-5,7,9-10,12,20H,6,8,11H2,1-2H3,(H,27,31)(H,30,32)(H,33,34)/t20-/m0/s1
InChIKeyBOPZVCOEOUFQET-FQEVSTJZSA-N
XLogP3.28
TPSA121.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.48
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-{6-[(3R,4S)-3-amino-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]pyrimidin-4-yl}benzoic acid
CID 23647108
(1S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 12000720
4-[Dideuterio-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]methyl]benzoic acid
CID 73602839
4-({[6-(4-Fluoro-3-methyl-benzylcarbamoyl)-pyrimidine-4-carbonyl]-amino}-methyl)-benzoic acid
CID 90101286
6-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]pyrimidine-4-carboxylic acid
CID 59608285
4-[6-[3-Amino-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]pyrimidin-4-yl]benzoic acid
CID 44440660
US8822534, Example 5-12
CID 59607908
4-N-(5-cyano-3,3-difluoro-1,2-dihydroinden-1-yl)-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide
CID 58686287
4-N-[(4-fluoro-3-methylphenyl)methyl]-6-N-[[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]methyl]pyrimidine-4,6-dicarboxamide
CID 10005253
Ethyl [4-({[6-(4-fluoro-3-methylbenzylcarbamoyl)pyrimidine-4-carbonyl]amino}methyl)phenyl]acetate
CID 10073128
(1S)-1-[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 11510970
(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-methoxypyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 11511291

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The IUPAC name of (1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (CID 11583484) is (1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid.
What is the SMILES notation for (1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The canonical SMILES for (1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid is Cc1cc(CNC(=O)c2cc(C(=O)N[C@H]3CCc4c3ccc(C(=O)O)c4C)ncn2)ccc1F.
What is the InChIKey of (1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The InChIKey is BOPZVCOEOUFQET-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H23FN4O4/c1-13-9-15(3-7-19(13)26)11-27-23(31)21-10-22(29-12-28-21)24(32)30-20-8-6-16-14(2)17(25(33)34)4-5-18(16)20/h3-5,7,9-10,12,20H,6,8,11H2,1-2H3,(H,27,31)(H,30,32)(H,33,34)/t20-/m0/s1.
What are the key properties of (1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid has a molecular weight of 462.48 g/mol, XLogP of 3.28, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid is sourced from PubChem (CID 11583484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).