3-[(3R)-3-[1-[8-[(1R)-1-(2,4-dimethylphenyl)ethoxy]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid

C30H39N5O3 — CID 176979227

IUPAC3-[(3R)-3-[1-[8-[(1R)-1-(2,4-dimethylphenyl)ethoxy]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid
SMILESCc1ccc([C@@H](C)Oc2cc(N3CC([C@H]4CCCN(C5CC(C)(C(=O)O)C5)C4)C3)cn3cnnc23)c(C)c1
InChIInChI=1S/C30H39N5O3/c1-19-7-8-26(20(2)10-19)21(3)38-27-11-24(17-35-18-31-32-28(27)35)34-15-23(16-34)22-6-5-9-33(14-22)25-12-30(4,13-25)29(36)37/h7-8,10-11,17-18,21-23,25H,5-6,9,12-16H2,1-4H3,(H,36,37)/t21-,22+,25?,30?/m1/s1
InChIKeyOSHPSRNMCCJJMQ-DJKXFMMTSA-N
MW517.67 g/mol
LogP4.89
Rot. Bonds7

About 3-[(3R)-3-[1-[8-[(1R)-1-(2,4-dimethylphenyl)ethoxy]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid

3-[(3R)-3-[1-[8-[(1R)-1-(2,4-dimethylphenyl)ethoxy]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid (PubChem CID 176979227) has the molecular formula C30H39N5O3 and a molecular weight of 517.67 g/mol. Its IUPAC name is 3-[(3R)-3-[1-[8-[(1R)-1-(2,4-dimethylphenyl)ethoxy]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(3R)-3-[1-[8-[(1R)-1-(2,4-dimethylphenyl)ethoxy]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid
PubChem CID176979227
Molecular FormulaC30H39N5O3
Molecular Weight517.67 g/mol
Exact Mass517.31
IUPAC Name3-[(3R)-3-[1-[8-[(1R)-1-(2,4-dimethylphenyl)ethoxy]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid
SMILESCc1ccc([C@@H](C)Oc2cc(N3CC([C@H]4CCCN(C5CC(C)(C(=O)O)C5)C4)C3)cn3cnnc23)c(C)c1
InChIInChI=1S/C30H39N5O3/c1-19-7-8-26(20(2)10-19)21(3)38-27-11-24(17-35-18-31-32-28(27)35)34-15-23(16-34)22-6-5-9-33(14-22)25-12-30(4,13-25)29(36)37/h7-8,10-11,17-18,21-23,25H,5-6,9,12-16H2,1-4H3,(H,36,37)/t21-,22+,25?,30?/m1/s1
InChIKeyOSHPSRNMCCJJMQ-DJKXFMMTSA-N
XLogP4.89
TPSA83.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.67
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[(3R)-3-[1-[8-[(1R)-1-(2,4-dimethylphenyl)ethoxy]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid with MolForge

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

Launch Full Analysis

Related Compounds

3-[(3R)-3-[1-[3-[(1R)-1-(2,4-dichlorophenyl)ethoxy]-4-(difluoromethyl)phenyl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid
CID 176979089
3-[(3R)-3-[1-[7-[(1R)-1-(2,4-dichlorophenyl)ethoxy]-1,2-benzoxazol-5-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid
CID 176979153
3-[(3R)-3-[1-[4-[(1R)-1-(2,4-dichlorophenyl)ethoxy]-5-(difluoromethyl)-2-pyridinyl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid
CID 176979123
3-[(3R)-3-[1-[4-[[(1R)-1-(2-chloro-4-methylphenyl)ethyl]amino]-5,6-dimethylpyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid
CID 157407028
3-[3-[1-[5-chloro-4-[1-(2-chloro-4-methylphenyl)ethylamino]-6-methylpyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid
CID 159500792
3-[3-[1-[5-bromo-4-[1-(2-chloro-4-methylphenyl)ethylamino]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid
CID 157200127
3-[(3R)-3-[1-[4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-5-methylpyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid
CID 139344187
3-[(3R)-3-[1-[4-[[(1R)-1-(2-chloro-4-methylphenyl)ethyl]amino]-5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid
CID 158523844
3-[(3R)-3-[1-[4-[[(1R)-1-(2-chloro-4-methylphenyl)ethyl]amino]thieno[2,3-d]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid
CID 157323587
3-[(3R)-3-[1-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-6-(methylamino)pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid
CID 175076140
3-[3-[1-[5-chloro-4-[[(1R)-1-(2-chloro-4-methylphenyl)ethyl]amino]pyrimidin-2-yl]piperidin-4-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid
CID 170287114
3-[(3R)-3-[1-[4-cyclopropyl-6-[1-(2,4-dichlorophenyl)ethylamino]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid
CID 139344127

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-3-[1-[8-[(1R)-1-(2,4-dimethylphenyl)ethoxy]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid?
The IUPAC name of 3-[(3R)-3-[1-[8-[(1R)-1-(2,4-dimethylphenyl)ethoxy]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid (CID 176979227) is 3-[(3R)-3-[1-[8-[(1R)-1-(2,4-dimethylphenyl)ethoxy]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[(3R)-3-[1-[8-[(1R)-1-(2,4-dimethylphenyl)ethoxy]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[(3R)-3-[1-[8-[(1R)-1-(2,4-dimethylphenyl)ethoxy]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid is Cc1ccc([C@@H](C)Oc2cc(N3CC([C@H]4CCCN(C5CC(C)(C(=O)O)C5)C4)C3)cn3cnnc23)c(C)c1.
What is the InChIKey of 3-[(3R)-3-[1-[8-[(1R)-1-(2,4-dimethylphenyl)ethoxy]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid?
The InChIKey is OSHPSRNMCCJJMQ-DJKXFMMTSA-N. The full InChI is InChI=1S/C30H39N5O3/c1-19-7-8-26(20(2)10-19)21(3)38-27-11-24(17-35-18-31-32-28(27)35)34-15-23(16-34)22-6-5-9-33(14-22)25-12-30(4,13-25)29(36)37/h7-8,10-11,17-18,21-23,25H,5-6,9,12-16H2,1-4H3,(H,36,37)/t21-,22+,25?,30?/m1/s1.
What are the key properties of 3-[(3R)-3-[1-[8-[(1R)-1-(2,4-dimethylphenyl)ethoxy]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid?
3-[(3R)-3-[1-[8-[(1R)-1-(2,4-dimethylphenyl)ethoxy]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid has a molecular weight of 517.67 g/mol, XLogP of 4.89, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-3-[1-[8-[(1R)-1-(2,4-dimethylphenyl)ethoxy]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 176979227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).