4-[(1S)-1-[carboxymethyl-[[5-[(3-fluoro-4-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]methyl]amino]ethyl]-2-methylbenzoic acid

C27H27FN6O5 — CID 59764194

IUPAC4-[(1S)-1-[carboxymethyl-[[5-[(3-fluoro-4-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]methyl]amino]ethyl]-2-methylbenzoic acid
SMILESCc1ccc(CNC(=O)c2cc(CN(CC(=O)O)[C@@H](C)c3ccc(C(=O)O)c(C)c3)n3ncnc3n2)cc1F
InChIInChI=1S/C27H27FN6O5/c1-15-4-5-18(9-22(15)28)11-29-25(37)23-10-20(34-27(32-23)30-14-31-34)12-33(13-24(35)36)17(3)19-6-7-21(26(38)39)16(2)8-19/h4-10,14,17H,11-13H2,1-3H3,(H,29,37)(H,35,36)(H,38,39)/t17-/m0/s1
InChIKeySHRSNEMRTHFMNF-KRWDZBQOSA-N
MW534.55 g/mol
LogP3.16
Rot. Bonds10

About 4-[(1S)-1-[carboxymethyl-[[5-[(3-fluoro-4-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]methyl]amino]ethyl]-2-methylbenzoic acid

4-[(1S)-1-[carboxymethyl-[[5-[(3-fluoro-4-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]methyl]amino]ethyl]-2-methylbenzoic acid (PubChem CID 59764194) has the molecular formula C27H27FN6O5 and a molecular weight of 534.55 g/mol. Its IUPAC name is 4-[(1S)-1-[carboxymethyl-[[5-[(3-fluoro-4-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]methyl]amino]ethyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[(1S)-1-[carboxymethyl-[[5-[(3-fluoro-4-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]methyl]amino]ethyl]-2-methylbenzoic acid
PubChem CID59764194
Molecular FormulaC27H27FN6O5
Molecular Weight534.55 g/mol
Exact Mass534.20
IUPAC Name4-[(1S)-1-[carboxymethyl-[[5-[(3-fluoro-4-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]methyl]amino]ethyl]-2-methylbenzoic acid
SMILESCc1ccc(CNC(=O)c2cc(CN(CC(=O)O)[C@@H](C)c3ccc(C(=O)O)c(C)c3)n3ncnc3n2)cc1F
InChIInChI=1S/C27H27FN6O5/c1-15-4-5-18(9-22(15)28)11-29-25(37)23-10-20(34-27(32-23)30-14-31-34)12-33(13-24(35)36)17(3)19-6-7-21(26(38)39)16(2)8-19/h4-10,14,17H,11-13H2,1-3H3,(H,29,37)(H,35,36)(H,38,39)/t17-/m0/s1
InChIKeySHRSNEMRTHFMNF-KRWDZBQOSA-N
XLogP3.16
TPSA150.02 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.55
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[(1S)-1-[carboxymethyl-[[5-[(3-fluoro-4-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]methyl]amino]ethyl]-2-methylbenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[carboxymethyl-[[5-[(3-fluoro-4-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]methyl]amino]ethyl]-2-methylbenzoic acid?
The IUPAC name of 4-[(1S)-1-[carboxymethyl-[[5-[(3-fluoro-4-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]methyl]amino]ethyl]-2-methylbenzoic acid (CID 59764194) is 4-[(1S)-1-[carboxymethyl-[[5-[(3-fluoro-4-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]methyl]amino]ethyl]-2-methylbenzoic acid.
What is the SMILES notation for 4-[(1S)-1-[carboxymethyl-[[5-[(3-fluoro-4-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]methyl]amino]ethyl]-2-methylbenzoic acid?
The canonical SMILES for 4-[(1S)-1-[carboxymethyl-[[5-[(3-fluoro-4-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]methyl]amino]ethyl]-2-methylbenzoic acid is Cc1ccc(CNC(=O)c2cc(CN(CC(=O)O)[C@@H](C)c3ccc(C(=O)O)c(C)c3)n3ncnc3n2)cc1F.
What is the InChIKey of 4-[(1S)-1-[carboxymethyl-[[5-[(3-fluoro-4-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]methyl]amino]ethyl]-2-methylbenzoic acid?
The InChIKey is SHRSNEMRTHFMNF-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H27FN6O5/c1-15-4-5-18(9-22(15)28)11-29-25(37)23-10-20(34-27(32-23)30-14-31-34)12-33(13-24(35)36)17(3)19-6-7-21(26(38)39)16(2)8-19/h4-10,14,17H,11-13H2,1-3H3,(H,29,37)(H,35,36)(H,38,39)/t17-/m0/s1.
What are the key properties of 4-[(1S)-1-[carboxymethyl-[[5-[(3-fluoro-4-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]methyl]amino]ethyl]-2-methylbenzoic acid?
4-[(1S)-1-[carboxymethyl-[[5-[(3-fluoro-4-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]methyl]amino]ethyl]-2-methylbenzoic acid has a molecular weight of 534.55 g/mol, XLogP of 3.16, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[carboxymethyl-[[5-[(3-fluoro-4-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]methyl]amino]ethyl]-2-methylbenzoic acid is sourced from PubChem (CID 59764194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).