4-[(1S)-1-[carboxymethyl-[[6-[(3,4-difluorophenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]ethyl]-2-methylbenzoic acid

C25H24F2N4O5 — CID 25003934

IUPAC4-[(1S)-1-[carboxymethyl-[[6-[(3,4-difluorophenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]ethyl]-2-methylbenzoic acid
SMILESCc1cc([C@H](C)N(CC(=O)O)Cc2cc(C(=O)NCc3ccc(F)c(F)c3)ncn2)ccc1C(=O)O
InChIInChI=1S/C25H24F2N4O5/c1-14-7-17(4-5-19(14)25(35)36)15(2)31(12-23(32)33)11-18-9-22(30-13-29-18)24(34)28-10-16-3-6-20(26)21(27)8-16/h3-9,13,15H,10-12H2,1-2H3,(H,28,34)(H,32,33)(H,35,36)/t15-/m0/s1
InChIKeySKCZYDHKBARGCN-HNNXBMFYSA-N
MW498.49 g/mol
LogP3.34
Rot. Bonds10

About 4-[(1S)-1-[carboxymethyl-[[6-[(3,4-difluorophenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]ethyl]-2-methylbenzoic acid

4-[(1S)-1-[carboxymethyl-[[6-[(3,4-difluorophenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]ethyl]-2-methylbenzoic acid (PubChem CID 25003934) has the molecular formula C25H24F2N4O5 and a molecular weight of 498.49 g/mol. Its IUPAC name is 4-[(1S)-1-[carboxymethyl-[[6-[(3,4-difluorophenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]ethyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[(1S)-1-[carboxymethyl-[[6-[(3,4-difluorophenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]ethyl]-2-methylbenzoic acid
PubChem CID25003934
Molecular FormulaC25H24F2N4O5
Molecular Weight498.49 g/mol
Exact Mass498.17
IUPAC Name4-[(1S)-1-[carboxymethyl-[[6-[(3,4-difluorophenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]ethyl]-2-methylbenzoic acid
SMILESCc1cc([C@H](C)N(CC(=O)O)Cc2cc(C(=O)NCc3ccc(F)c(F)c3)ncn2)ccc1C(=O)O
InChIInChI=1S/C25H24F2N4O5/c1-14-7-17(4-5-19(14)25(35)36)15(2)31(12-23(32)33)11-18-9-22(30-13-29-18)24(34)28-10-16-3-6-20(26)21(27)8-16/h3-9,13,15H,10-12H2,1-2H3,(H,28,34)(H,32,33)(H,35,36)/t15-/m0/s1
InChIKeySKCZYDHKBARGCN-HNNXBMFYSA-N
XLogP3.34
TPSA132.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.49
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[(1S)-1-[carboxymethyl-[[6-[(3,4-difluorophenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]ethyl]-2-methylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[carboxymethyl-[[6-[(3,4-difluorophenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]ethyl]-2-methylbenzoic acid?
The IUPAC name of 4-[(1S)-1-[carboxymethyl-[[6-[(3,4-difluorophenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]ethyl]-2-methylbenzoic acid (CID 25003934) is 4-[(1S)-1-[carboxymethyl-[[6-[(3,4-difluorophenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]ethyl]-2-methylbenzoic acid.
What is the SMILES notation for 4-[(1S)-1-[carboxymethyl-[[6-[(3,4-difluorophenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]ethyl]-2-methylbenzoic acid?
The canonical SMILES for 4-[(1S)-1-[carboxymethyl-[[6-[(3,4-difluorophenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]ethyl]-2-methylbenzoic acid is Cc1cc([C@H](C)N(CC(=O)O)Cc2cc(C(=O)NCc3ccc(F)c(F)c3)ncn2)ccc1C(=O)O.
What is the InChIKey of 4-[(1S)-1-[carboxymethyl-[[6-[(3,4-difluorophenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]ethyl]-2-methylbenzoic acid?
The InChIKey is SKCZYDHKBARGCN-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H24F2N4O5/c1-14-7-17(4-5-19(14)25(35)36)15(2)31(12-23(32)33)11-18-9-22(30-13-29-18)24(34)28-10-16-3-6-20(26)21(27)8-16/h3-9,13,15H,10-12H2,1-2H3,(H,28,34)(H,32,33)(H,35,36)/t15-/m0/s1.
What are the key properties of 4-[(1S)-1-[carboxymethyl-[[6-[(3,4-difluorophenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]ethyl]-2-methylbenzoic acid?
4-[(1S)-1-[carboxymethyl-[[6-[(3,4-difluorophenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]ethyl]-2-methylbenzoic acid has a molecular weight of 498.49 g/mol, XLogP of 3.34, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[carboxymethyl-[[6-[(3,4-difluorophenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]ethyl]-2-methylbenzoic acid is sourced from PubChem (CID 25003934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).