1-[carboxymethyl-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid

C27H27FN4O5 — CID 25004605

IUPAC1-[carboxymethyl-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESCc1cc(CNC(=O)c2cc(CN(CC(=O)O)C3CCc4c3ccc(C(=O)O)c4C)ncn2)ccc1F
InChIInChI=1S/C27H27FN4O5/c1-15-9-17(3-7-22(15)28)11-29-26(35)23-10-18(30-14-31-23)12-32(13-25(33)34)24-8-6-19-16(2)20(27(36)37)4-5-21(19)24/h3-5,7,9-10,14,24H,6,8,11-13H2,1-2H3,(H,29,35)(H,33,34)(H,36,37)
InChIKeyIXYFNVLDCHVDHQ-UHFFFAOYSA-N
MW506.53 g/mol
LogP3.43
Rot. Bonds9

About 1-[carboxymethyl-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid

1-[carboxymethyl-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 25004605) has the molecular formula C27H27FN4O5 and a molecular weight of 506.53 g/mol. Its IUPAC name is 1-[carboxymethyl-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid.

Molecular Properties

Compound Name1-[carboxymethyl-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
PubChem CID25004605
Molecular FormulaC27H27FN4O5
Molecular Weight506.53 g/mol
Exact Mass506.20
IUPAC Name1-[carboxymethyl-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESCc1cc(CNC(=O)c2cc(CN(CC(=O)O)C3CCc4c3ccc(C(=O)O)c4C)ncn2)ccc1F
InChIInChI=1S/C27H27FN4O5/c1-15-9-17(3-7-22(15)28)11-29-26(35)23-10-18(30-14-31-23)12-32(13-25(33)34)24-8-6-19-16(2)20(27(36)37)4-5-21(19)24/h3-5,7,9-10,14,24H,6,8,11-13H2,1-2H3,(H,29,35)(H,33,34)(H,36,37)
InChIKeyIXYFNVLDCHVDHQ-UHFFFAOYSA-N
XLogP3.43
TPSA132.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.53
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[carboxymethyl-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The IUPAC name of 1-[carboxymethyl-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (CID 25004605) is 1-[carboxymethyl-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid.
What is the SMILES notation for 1-[carboxymethyl-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The canonical SMILES for 1-[carboxymethyl-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid is Cc1cc(CNC(=O)c2cc(CN(CC(=O)O)C3CCc4c3ccc(C(=O)O)c4C)ncn2)ccc1F.
What is the InChIKey of 1-[carboxymethyl-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The InChIKey is IXYFNVLDCHVDHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O5/c1-15-9-17(3-7-22(15)28)11-29-26(35)23-10-18(30-14-31-23)12-32(13-25(33)34)24-8-6-19-16(2)20(27(36)37)4-5-21(19)24/h3-5,7,9-10,14,24H,6,8,11-13H2,1-2H3,(H,29,35)(H,33,34)(H,36,37).
What are the key properties of 1-[carboxymethyl-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
1-[carboxymethyl-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid has a molecular weight of 506.53 g/mol, XLogP of 3.43, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[carboxymethyl-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid is sourced from PubChem (CID 25004605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).