methyl 1-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]azepane-4-carboxylate

C28H29F2N5O3 — CID 118235740

IUPACmethyl 1-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]azepane-4-carboxylate
SMILESCOC(=O)C1CCCN(c2ncc(-c3ccc4nc(C)c(Cc5ccccc5OC(F)F)n4c3)cn2)CC1
InChIInChI=1S/C28H29F2N5O3/c1-18-23(14-20-6-3-4-8-24(20)38-27(29)30)35-17-21(9-10-25(35)33-18)22-15-31-28(32-16-22)34-12-5-7-19(11-13-34)26(36)37-2/h3-4,6,8-10,15-17,19,27H,5,7,11-14H2,1-2H3
InChIKeyCYAVOERDESHELN-UHFFFAOYSA-N
MW521.57 g/mol
LogP5.07
Rot. Bonds7

About methyl 1-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]azepane-4-carboxylate

methyl 1-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]azepane-4-carboxylate (PubChem CID 118235740) has the molecular formula C28H29F2N5O3 and a molecular weight of 521.57 g/mol. Its IUPAC name is methyl 1-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]azepane-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]azepane-4-carboxylate
PubChem CID118235740
Molecular FormulaC28H29F2N5O3
Molecular Weight521.57 g/mol
Exact Mass521.22
IUPAC Namemethyl 1-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]azepane-4-carboxylate
SMILESCOC(=O)C1CCCN(c2ncc(-c3ccc4nc(C)c(Cc5ccccc5OC(F)F)n4c3)cn2)CC1
InChIInChI=1S/C28H29F2N5O3/c1-18-23(14-20-6-3-4-8-24(20)38-27(29)30)35-17-21(9-10-25(35)33-18)22-15-31-28(32-16-22)34-12-5-7-19(11-13-34)26(36)37-2/h3-4,6,8-10,15-17,19,27H,5,7,11-14H2,1-2H3
InChIKeyCYAVOERDESHELN-UHFFFAOYSA-N
XLogP5.07
TPSA81.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.57
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 1-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]azepane-4-carboxylate 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

1-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]piperidine-3-carboxylic acid
CID 118235507
(1R,5S)-3-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 118235480
1-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2,7-dimethylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]piperidine-4-carboxylic acid
CID 72720693
ethyl 1-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-3-methylpiperidine-3-carboxylate
CID 72722010
ethyl 1-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]piperidine-4-carboxylate
CID 72721502
potassium 4-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-2-methylmorpholine-2-carboxylate
CID 118235680
azanium 3-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]cyclopentane-1-carboxylate
CID 118235672
5-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-1,1-dioxo-3a,4,6,7-tetrahydro-[1,2,5]thiadiazolo[2,3-a]pyrazin-3-one
CID 121266790
azanium (1S,5R)-3-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 72721302
(1S,5R)-3-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyrazin-6-yl]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 72948712
methyl 2-[4-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyrazin-6-yl]pyrimidin-2-yl]piperazin-1-yl]acetate
CID 118207238
potassium 4-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]pyrazin-2-yl]cyclohexane-1-carboxylate
CID 140680550

Frequently Asked Questions

What is the IUPAC name of methyl 1-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]azepane-4-carboxylate?
The IUPAC name of methyl 1-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]azepane-4-carboxylate (CID 118235740) is methyl 1-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]azepane-4-carboxylate.
What is the SMILES notation for methyl 1-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]azepane-4-carboxylate?
The canonical SMILES for methyl 1-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]azepane-4-carboxylate is COC(=O)C1CCCN(c2ncc(-c3ccc4nc(C)c(Cc5ccccc5OC(F)F)n4c3)cn2)CC1.
What is the InChIKey of methyl 1-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]azepane-4-carboxylate?
The InChIKey is CYAVOERDESHELN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F2N5O3/c1-18-23(14-20-6-3-4-8-24(20)38-27(29)30)35-17-21(9-10-25(35)33-18)22-15-31-28(32-16-22)34-12-5-7-19(11-13-34)26(36)37-2/h3-4,6,8-10,15-17,19,27H,5,7,11-14H2,1-2H3.
What are the key properties of methyl 1-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]azepane-4-carboxylate?
methyl 1-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]azepane-4-carboxylate has a molecular weight of 521.57 g/mol, XLogP of 5.07, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]azepane-4-carboxylate is sourced from PubChem (CID 118235740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).