methyl 3-[8-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]imidazo[1,2-a]pyridin-7-yl]benzoate

C27H17F4N5O3 — CID 140861914

IUPACmethyl 3-[8-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]imidazo[1,2-a]pyridin-7-yl]benzoate
SMILESCOC(=O)c1cccc(-c2ccn3ccnc3c2NC(=O)c2cc(-c3ncccn3)c(C(F)(F)F)cc2F)c1
InChIInChI=1S/C27H17F4N5O3/c1-39-26(38)16-5-2-4-15(12-16)17-6-10-36-11-9-34-24(36)22(17)35-25(37)19-13-18(23-32-7-3-8-33-23)20(14-21(19)28)27(29,30)31/h2-14H,1H3,(H,35,37)
InChIKeyUZKNESJPAJWEGA-UHFFFAOYSA-N
MW535.46 g/mol
LogP5.66
Rot. Bonds5

About methyl 3-[8-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]imidazo[1,2-a]pyridin-7-yl]benzoate

methyl 3-[8-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]imidazo[1,2-a]pyridin-7-yl]benzoate (PubChem CID 140861914) has the molecular formula C27H17F4N5O3 and a molecular weight of 535.46 g/mol. Its IUPAC name is methyl 3-[8-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]imidazo[1,2-a]pyridin-7-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[8-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]imidazo[1,2-a]pyridin-7-yl]benzoate
PubChem CID140861914
Molecular FormulaC27H17F4N5O3
Molecular Weight535.46 g/mol
Exact Mass535.13
IUPAC Namemethyl 3-[8-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]imidazo[1,2-a]pyridin-7-yl]benzoate
SMILESCOC(=O)c1cccc(-c2ccn3ccnc3c2NC(=O)c2cc(-c3ncccn3)c(C(F)(F)F)cc2F)c1
InChIInChI=1S/C27H17F4N5O3/c1-39-26(38)16-5-2-4-15(12-16)17-6-10-36-11-9-34-24(36)22(17)35-25(37)19-13-18(23-32-7-3-8-33-23)20(14-21(19)28)27(29,30)31/h2-14H,1H3,(H,35,37)
InChIKeyUZKNESJPAJWEGA-UHFFFAOYSA-N
XLogP5.66
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.46
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Methyl 2-fluoro-6-[3-fluoro-4-[[[5-(4-pyridin-4-ylpiperazine-1-carbonyl)-2-pyridinyl]amino]methyl]phenyl]benzoate
CID 11620871
US10087188, Example 1
CID 121454909
US10087188, Example 30
CID 121454982
US10087188, Example 70
CID 121455521
US10087188, Example 168
CID 121455523
US10087188, Example 154
CID 121455673
US10087188, Example 158
CID 121455701
US10087188, Example 99
CID 121455810
4-[8-amino-3-[(1R,3S)-3-carbamoylcyclohexyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 137639720
cis-(1S,3R)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,3-dimethylcyclohexane-1-carboxylic acid
CID 137649218
2-fluoro-N-[6-(2-hydroxypropan-2-yl)-2-phenylimidazo[1,2-a]pyridin-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
CID 155527082
4-{4-[2-(3,4-Difluoro-phenyl)-ethyl]-piperazin-1-yl}-5H-pyrimido[5,4-b]indole-8-carboxylic acid methyl ester
CID 11247947

Frequently Asked Questions

What is the IUPAC name of methyl 3-[8-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]imidazo[1,2-a]pyridin-7-yl]benzoate?
The IUPAC name of methyl 3-[8-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]imidazo[1,2-a]pyridin-7-yl]benzoate (CID 140861914) is methyl 3-[8-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]imidazo[1,2-a]pyridin-7-yl]benzoate.
What is the SMILES notation for methyl 3-[8-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]imidazo[1,2-a]pyridin-7-yl]benzoate?
The canonical SMILES for methyl 3-[8-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]imidazo[1,2-a]pyridin-7-yl]benzoate is COC(=O)c1cccc(-c2ccn3ccnc3c2NC(=O)c2cc(-c3ncccn3)c(C(F)(F)F)cc2F)c1.
What is the InChIKey of methyl 3-[8-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]imidazo[1,2-a]pyridin-7-yl]benzoate?
The InChIKey is UZKNESJPAJWEGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17F4N5O3/c1-39-26(38)16-5-2-4-15(12-16)17-6-10-36-11-9-34-24(36)22(17)35-25(37)19-13-18(23-32-7-3-8-33-23)20(14-21(19)28)27(29,30)31/h2-14H,1H3,(H,35,37).
What are the key properties of methyl 3-[8-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]imidazo[1,2-a]pyridin-7-yl]benzoate?
methyl 3-[8-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]imidazo[1,2-a]pyridin-7-yl]benzoate has a molecular weight of 535.46 g/mol, XLogP of 5.66, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[8-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]imidazo[1,2-a]pyridin-7-yl]benzoate is sourced from PubChem (CID 140861914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).