4-[[[1-[4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperidine-4-carbonyl]amino]methyl]benzoic acid

C35H33FN6O5 — CID 154943468

IUPAC4-[[[1-[4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperidine-4-carbonyl]amino]methyl]benzoic acid
SMILESCOc1ccc(-c2cnc3c(Nc4ccc(C(=O)N5CCC(C(=O)NCc6ccc(C(=O)O)cc6)CC5)c(C)c4)nccn23)cc1F
InChIInChI=1S/C35H33FN6O5/c1-21-17-26(40-31-32-38-20-29(42(32)16-13-37-31)25-7-10-30(47-2)28(36)18-25)8-9-27(21)34(44)41-14-11-23(12-15-41)33(43)39-19-22-3-5-24(6-4-22)35(45)46/h3-10,13,16-18,20,23H,11-12,14-15,19H2,1-2H3,(H,37,40)(H,39,43)(H,45,46)
InChIKeyVEHNZFUMRNURBF-UHFFFAOYSA-N
MW636.68 g/mol
LogP5.46
Rot. Bonds9

About 4-[[[1-[4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperidine-4-carbonyl]amino]methyl]benzoic acid

4-[[[1-[4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperidine-4-carbonyl]amino]methyl]benzoic acid (PubChem CID 154943468) has the molecular formula C35H33FN6O5 and a molecular weight of 636.68 g/mol. Its IUPAC name is 4-[[[1-[4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperidine-4-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[1-[4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperidine-4-carbonyl]amino]methyl]benzoic acid
PubChem CID154943468
Molecular FormulaC35H33FN6O5
Molecular Weight636.68 g/mol
Exact Mass636.25
IUPAC Name4-[[[1-[4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperidine-4-carbonyl]amino]methyl]benzoic acid
SMILESCOc1ccc(-c2cnc3c(Nc4ccc(C(=O)N5CCC(C(=O)NCc6ccc(C(=O)O)cc6)CC5)c(C)c4)nccn23)cc1F
InChIInChI=1S/C35H33FN6O5/c1-21-17-26(40-31-32-38-20-29(42(32)16-13-37-31)25-7-10-30(47-2)28(36)18-25)8-9-27(21)34(44)41-14-11-23(12-15-41)33(43)39-19-22-3-5-24(6-4-22)35(45)46/h3-10,13,16-18,20,23H,11-12,14-15,19H2,1-2H3,(H,37,40)(H,39,43)(H,45,46)
InChIKeyVEHNZFUMRNURBF-UHFFFAOYSA-N
XLogP5.46
TPSA138.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.68
LogP ≤ 55.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[[[1-[4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperidine-4-carbonyl]amino]methyl]benzoic 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-[[[1-[4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperidine-4-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[1-[4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperidine-4-carbonyl]amino]methyl]benzoic acid (CID 154943468) is 4-[[[1-[4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperidine-4-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[1-[4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperidine-4-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[1-[4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperidine-4-carbonyl]amino]methyl]benzoic acid is COc1ccc(-c2cnc3c(Nc4ccc(C(=O)N5CCC(C(=O)NCc6ccc(C(=O)O)cc6)CC5)c(C)c4)nccn23)cc1F.
What is the InChIKey of 4-[[[1-[4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperidine-4-carbonyl]amino]methyl]benzoic acid?
The InChIKey is VEHNZFUMRNURBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33FN6O5/c1-21-17-26(40-31-32-38-20-29(42(32)16-13-37-31)25-7-10-30(47-2)28(36)18-25)8-9-27(21)34(44)41-14-11-23(12-15-41)33(43)39-19-22-3-5-24(6-4-22)35(45)46/h3-10,13,16-18,20,23H,11-12,14-15,19H2,1-2H3,(H,37,40)(H,39,43)(H,45,46).
What are the key properties of 4-[[[1-[4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperidine-4-carbonyl]amino]methyl]benzoic acid?
4-[[[1-[4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperidine-4-carbonyl]amino]methyl]benzoic acid has a molecular weight of 636.68 g/mol, XLogP of 5.46, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[1-[4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperidine-4-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 154943468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).