methyl 2-[[2,6-bis(trifluoromethyl)pyridine-4-carbonyl]-[4-(2-methoxy-3-pyridinyl)-3-pyridinyl]amino]acetate

C22H16F6N4O4 — CID 86670785

IUPACmethyl 2-[[2,6-bis(trifluoromethyl)pyridine-4-carbonyl]-[4-(2-methoxy-3-pyridinyl)-3-pyridinyl]amino]acetate
SMILESCOC(=O)CN(C(=O)c1cc(C(F)(F)F)nc(C(F)(F)F)c1)c1cnccc1-c1cccnc1OC
InChIInChI=1S/C22H16F6N4O4/c1-35-18(33)11-32(15-10-29-7-5-13(15)14-4-3-6-30-19(14)36-2)20(34)12-8-16(21(23,24)25)31-17(9-12)22(26,27)28/h3-10H,11H2,1-2H3
InChIKeyCTGLCMHNBOJDEU-UHFFFAOYSA-N
MW514.38 g/mol
LogP4.40
Rot. Bonds6

About methyl 2-[[2,6-bis(trifluoromethyl)pyridine-4-carbonyl]-[4-(2-methoxy-3-pyridinyl)-3-pyridinyl]amino]acetate

methyl 2-[[2,6-bis(trifluoromethyl)pyridine-4-carbonyl]-[4-(2-methoxy-3-pyridinyl)-3-pyridinyl]amino]acetate (PubChem CID 86670785) has the molecular formula C22H16F6N4O4 and a molecular weight of 514.38 g/mol. Its IUPAC name is methyl 2-[[2,6-bis(trifluoromethyl)pyridine-4-carbonyl]-[4-(2-methoxy-3-pyridinyl)-3-pyridinyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2,6-bis(trifluoromethyl)pyridine-4-carbonyl]-[4-(2-methoxy-3-pyridinyl)-3-pyridinyl]amino]acetate
PubChem CID86670785
Molecular FormulaC22H16F6N4O4
Molecular Weight514.38 g/mol
Exact Mass514.11
IUPAC Namemethyl 2-[[2,6-bis(trifluoromethyl)pyridine-4-carbonyl]-[4-(2-methoxy-3-pyridinyl)-3-pyridinyl]amino]acetate
SMILESCOC(=O)CN(C(=O)c1cc(C(F)(F)F)nc(C(F)(F)F)c1)c1cnccc1-c1cccnc1OC
InChIInChI=1S/C22H16F6N4O4/c1-35-18(33)11-32(15-10-29-7-5-13(15)14-4-3-6-30-19(14)36-2)20(34)12-8-16(21(23,24)25)31-17(9-12)22(26,27)28/h3-10H,11H2,1-2H3
InChIKeyCTGLCMHNBOJDEU-UHFFFAOYSA-N
XLogP4.40
TPSA94.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.38
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[2,6-bis(trifluoromethyl)pyridine-4-carbonyl]-[4-(2-methoxy-3-pyridinyl)-3-pyridinyl]amino]acetate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[[3,5-bis(trifluoromethyl)benzoyl]-[4-(2-chlorophenyl)-3-pyridinyl]amino]acetate
CID 86670721
methyl 2-[[4-(4,5-difluoro-2-methoxyphenyl)-3-pyridinyl]-[3-methylsulfonyl-5-(trifluoromethyl)benzoyl]amino]acetate
CID 70663184
2-chloro-N-methyl-N-[4-(2-methylphenyl)-3-pyridinyl]-6-(trifluoromethyl)pyridine-4-carboxamide
CID 86670781
N-(cyanomethyl)-N-[4-(2-methoxyphenyl)-3-pyridinyl]-3-methylsulfonyl-5-(trifluoromethyl)benzamide
CID 88886458
2-[[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-[3-methylsulfonyl-5-(trifluoromethyl)benzoyl]amino]acetic acid
CID 70663463
4-(2-methoxy-3-pyridinyl)-2-methylsulfanyl-6-(trifluoromethyl)pyrimidine
CID 138620844
N-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-N-methyl-2-methylsulfonyl-6-(trifluoromethyl)pyridine-4-carboxamide
CID 70663397
3-methylsulfonyl-N-(2,2,2-trifluoroethyl)-N-[4-[2-(trifluoromethoxy)phenyl]-3-pyridinyl]-5-(trifluoromethyl)benzamide
CID 86670816
N-[4-(3-chloro-2-fluorophenyl)-3-pyridinyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
CID 86670733
N-[4-(2-aminophenyl)-3-pyridinyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
CID 86670806
N-[4-(2-fluoro-6-methoxyphenyl)-3-pyridinyl]-N-(2-methoxyethyl)-3-methylsulfonyl-5-(trifluoromethyl)benzamide
CID 70663563
5-(2-methoxy-3-pyridinyl)isoquinoline
CID 102599406

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2,6-bis(trifluoromethyl)pyridine-4-carbonyl]-[4-(2-methoxy-3-pyridinyl)-3-pyridinyl]amino]acetate?
The IUPAC name of methyl 2-[[2,6-bis(trifluoromethyl)pyridine-4-carbonyl]-[4-(2-methoxy-3-pyridinyl)-3-pyridinyl]amino]acetate (CID 86670785) is methyl 2-[[2,6-bis(trifluoromethyl)pyridine-4-carbonyl]-[4-(2-methoxy-3-pyridinyl)-3-pyridinyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2,6-bis(trifluoromethyl)pyridine-4-carbonyl]-[4-(2-methoxy-3-pyridinyl)-3-pyridinyl]amino]acetate?
The canonical SMILES for methyl 2-[[2,6-bis(trifluoromethyl)pyridine-4-carbonyl]-[4-(2-methoxy-3-pyridinyl)-3-pyridinyl]amino]acetate is COC(=O)CN(C(=O)c1cc(C(F)(F)F)nc(C(F)(F)F)c1)c1cnccc1-c1cccnc1OC.
What is the InChIKey of methyl 2-[[2,6-bis(trifluoromethyl)pyridine-4-carbonyl]-[4-(2-methoxy-3-pyridinyl)-3-pyridinyl]amino]acetate?
The InChIKey is CTGLCMHNBOJDEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F6N4O4/c1-35-18(33)11-32(15-10-29-7-5-13(15)14-4-3-6-30-19(14)36-2)20(34)12-8-16(21(23,24)25)31-17(9-12)22(26,27)28/h3-10H,11H2,1-2H3.
What are the key properties of methyl 2-[[2,6-bis(trifluoromethyl)pyridine-4-carbonyl]-[4-(2-methoxy-3-pyridinyl)-3-pyridinyl]amino]acetate?
methyl 2-[[2,6-bis(trifluoromethyl)pyridine-4-carbonyl]-[4-(2-methoxy-3-pyridinyl)-3-pyridinyl]amino]acetate has a molecular weight of 514.38 g/mol, XLogP of 4.40, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2,6-bis(trifluoromethyl)pyridine-4-carbonyl]-[4-(2-methoxy-3-pyridinyl)-3-pyridinyl]amino]acetate is sourced from PubChem (CID 86670785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).