(2S)-2-[2-[3-(1-benzylpyrazol-4-yl)phenyl]-5-(4,4-dimethylpiperidin-1-yl)-7-methylimidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C37H43N5O3 — CID 118902998

IUPAC(2S)-2-[2-[3-(1-benzylpyrazol-4-yl)phenyl]-5-(4,4-dimethylpiperidin-1-yl)-7-methylimidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc2nc(-c3cccc(-c4cnn(Cc5ccccc5)c4)c3)cn2c(N2CCC(C)(C)CC2)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C37H43N5O3/c1-25-19-31-39-30(28-14-10-13-27(20-28)29-21-38-41(23-29)22-26-11-8-7-9-12-26)24-42(31)34(40-17-15-37(5,6)16-18-40)32(25)33(35(43)44)45-36(2,3)4/h7-14,19-21,23-24,33H,15-18,22H2,1-6H3,(H,43,44)/t33-/m0/s1
InChIKeyIYVAOWSUPZRFQH-XIFFEERXSA-N
MW605.78 g/mol
LogP7.79
Rot. Bonds8

About (2S)-2-[2-[3-(1-benzylpyrazol-4-yl)phenyl]-5-(4,4-dimethylpiperidin-1-yl)-7-methylimidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[2-[3-(1-benzylpyrazol-4-yl)phenyl]-5-(4,4-dimethylpiperidin-1-yl)-7-methylimidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 118902998) has the molecular formula C37H43N5O3 and a molecular weight of 605.78 g/mol. Its IUPAC name is (2S)-2-[2-[3-(1-benzylpyrazol-4-yl)phenyl]-5-(4,4-dimethylpiperidin-1-yl)-7-methylimidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[2-[3-(1-benzylpyrazol-4-yl)phenyl]-5-(4,4-dimethylpiperidin-1-yl)-7-methylimidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID118902998
Molecular FormulaC37H43N5O3
Molecular Weight605.78 g/mol
Exact Mass605.34
IUPAC Name(2S)-2-[2-[3-(1-benzylpyrazol-4-yl)phenyl]-5-(4,4-dimethylpiperidin-1-yl)-7-methylimidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc2nc(-c3cccc(-c4cnn(Cc5ccccc5)c4)c3)cn2c(N2CCC(C)(C)CC2)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C37H43N5O3/c1-25-19-31-39-30(28-14-10-13-27(20-28)29-21-38-41(23-29)22-26-11-8-7-9-12-26)24-42(31)34(40-17-15-37(5,6)16-18-40)32(25)33(35(43)44)45-36(2,3)4/h7-14,19-21,23-24,33H,15-18,22H2,1-6H3,(H,43,44)/t33-/m0/s1
InChIKeyIYVAOWSUPZRFQH-XIFFEERXSA-N
XLogP7.79
TPSA84.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.78
LogP ≤ 57.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[2-[3-(1-benzylpyrazol-4-yl)phenyl]-5-(4,4-dimethylpiperidin-1-yl)-7-methylimidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic 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 (2S)-2-[2-[3-(1-benzylpyrazol-4-yl)phenyl]-5-(4,4-dimethylpiperidin-1-yl)-7-methylimidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[2-[3-(1-benzylpyrazol-4-yl)phenyl]-5-(4,4-dimethylpiperidin-1-yl)-7-methylimidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 118902998) is (2S)-2-[2-[3-(1-benzylpyrazol-4-yl)phenyl]-5-(4,4-dimethylpiperidin-1-yl)-7-methylimidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[2-[3-(1-benzylpyrazol-4-yl)phenyl]-5-(4,4-dimethylpiperidin-1-yl)-7-methylimidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[2-[3-(1-benzylpyrazol-4-yl)phenyl]-5-(4,4-dimethylpiperidin-1-yl)-7-methylimidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cc2nc(-c3cccc(-c4cnn(Cc5ccccc5)c4)c3)cn2c(N2CCC(C)(C)CC2)c1[C@H](OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[2-[3-(1-benzylpyrazol-4-yl)phenyl]-5-(4,4-dimethylpiperidin-1-yl)-7-methylimidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is IYVAOWSUPZRFQH-XIFFEERXSA-N. The full InChI is InChI=1S/C37H43N5O3/c1-25-19-31-39-30(28-14-10-13-27(20-28)29-21-38-41(23-29)22-26-11-8-7-9-12-26)24-42(31)34(40-17-15-37(5,6)16-18-40)32(25)33(35(43)44)45-36(2,3)4/h7-14,19-21,23-24,33H,15-18,22H2,1-6H3,(H,43,44)/t33-/m0/s1.
What are the key properties of (2S)-2-[2-[3-(1-benzylpyrazol-4-yl)phenyl]-5-(4,4-dimethylpiperidin-1-yl)-7-methylimidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[2-[3-(1-benzylpyrazol-4-yl)phenyl]-5-(4,4-dimethylpiperidin-1-yl)-7-methylimidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 605.78 g/mol, XLogP of 7.79, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[3-(1-benzylpyrazol-4-yl)phenyl]-5-(4,4-dimethylpiperidin-1-yl)-7-methylimidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 118902998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).