2-[[[2-(3-cyclopropyl-4,5-dihydro-1,2-oxazol-5-yl)-5-ethylsulfonyl-1-methylimidazol-4-yl]amino]methyl]-5-(trifluoromethyl)pyridine-3-carboxylic acid

C20H22F3N5O5S — CID 162739778

IUPAC2-[[[2-(3-cyclopropyl-4,5-dihydro-1,2-oxazol-5-yl)-5-ethylsulfonyl-1-methylimidazol-4-yl]amino]methyl]-5-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCCS(=O)(=O)c1c(NCc2ncc(C(F)(F)F)cc2C(=O)O)nc(C2CC(C3CC3)=NO2)n1C
InChIInChI=1S/C20H22F3N5O5S/c1-3-34(31,32)18-16(26-17(28(18)2)15-7-13(27-33-15)10-4-5-10)25-9-14-12(19(29)30)6-11(8-24-14)20(21,22)23/h6,8,10,15,25H,3-5,7,9H2,1-2H3,(H,29,30)
InChIKeyGBINYVDOTCLRLN-UHFFFAOYSA-N
MW501.49 g/mol
LogP3.17
Rot. Bonds8

About 2-[[[2-(3-cyclopropyl-4,5-dihydro-1,2-oxazol-5-yl)-5-ethylsulfonyl-1-methylimidazol-4-yl]amino]methyl]-5-(trifluoromethyl)pyridine-3-carboxylic acid

2-[[[2-(3-cyclopropyl-4,5-dihydro-1,2-oxazol-5-yl)-5-ethylsulfonyl-1-methylimidazol-4-yl]amino]methyl]-5-(trifluoromethyl)pyridine-3-carboxylic acid (PubChem CID 162739778) has the molecular formula C20H22F3N5O5S and a molecular weight of 501.49 g/mol. Its IUPAC name is 2-[[[2-(3-cyclopropyl-4,5-dihydro-1,2-oxazol-5-yl)-5-ethylsulfonyl-1-methylimidazol-4-yl]amino]methyl]-5-(trifluoromethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[[[2-(3-cyclopropyl-4,5-dihydro-1,2-oxazol-5-yl)-5-ethylsulfonyl-1-methylimidazol-4-yl]amino]methyl]-5-(trifluoromethyl)pyridine-3-carboxylic acid
PubChem CID162739778
Molecular FormulaC20H22F3N5O5S
Molecular Weight501.49 g/mol
Exact Mass501.13
IUPAC Name2-[[[2-(3-cyclopropyl-4,5-dihydro-1,2-oxazol-5-yl)-5-ethylsulfonyl-1-methylimidazol-4-yl]amino]methyl]-5-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCCS(=O)(=O)c1c(NCc2ncc(C(F)(F)F)cc2C(=O)O)nc(C2CC(C3CC3)=NO2)n1C
InChIInChI=1S/C20H22F3N5O5S/c1-3-34(31,32)18-16(26-17(28(18)2)15-7-13(27-33-15)10-4-5-10)25-9-14-12(19(29)30)6-11(8-24-14)20(21,22)23/h6,8,10,15,25H,3-5,7,9H2,1-2H3,(H,29,30)
InChIKeyGBINYVDOTCLRLN-UHFFFAOYSA-N
XLogP3.17
TPSA135.77 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.49
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[[[2-(3-cyclopropyl-4,5-dihydro-1,2-oxazol-5-yl)-5-ethylsulfonyl-1-methylimidazol-4-yl]amino]methyl]-5-(trifluoromethyl)pyridine-3-carboxylic acid with MolForge

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Related Compounds

methyl 2-[[[3-ethylsulfonyl-7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]amino]methyl]-5-(trifluoromethyl)pyridine-3-carboxylate
CID 163759366
ethyl 2-[[[6-(2-cyanopropan-2-yl)-3-ethylsulfonylimidazo[1,2-a]pyridin-2-yl]amino]methyl]-5-(trifluoromethyl)pyridine-3-carboxylate
CID 165178188
ethyl 2-[[[3-ethylsulfonyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyridin-2-yl]amino]methyl]-5-(trifluoromethyl)pyridine-3-carboxylate
CID 162746212
6-cyclopropyl-2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-3-methylimidazo[4,5-c]pyridine
CID 118973507
2-(azetidin-1-yl)-5-(trifluoromethyl)pyridine-3-carboxylic acid
CID 165493636
2-ethylsulfonyl-7-methyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid
CID 177236307
N-cyclopropyl-2-ethylsulfonyl-6-methyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 177236449
methyl 2-[[[3-ethylsulfonyl-7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5-(trifluoromethyl)pyridine-3-carboxylate
CID 165178192
6-(7-cyclopropyl-3-ethylsulfonylimidazo[1,2-a]pyridin-2-yl)-3-(trifluoromethyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 165147724
2-[2-(3-cyclopropylimidazol-4-yl)-5-ethylsulfonyl-1-methylimidazol-4-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine;2-[2-(1-cyclopropylpyrazol-4-yl)-5-ethylsulfonyl-1-methylimidazol-4-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine;2-[2-(5-cyclopropylthiophen-2-yl)-5-ethylsulfonyl-1-methylimidazol-4-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine
CID 157496966
2-(propan-2-ylamino)-5-(trifluoromethyl)pyridine-3-carboxylic acid
CID 90093440
5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 2773871

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-(3-cyclopropyl-4,5-dihydro-1,2-oxazol-5-yl)-5-ethylsulfonyl-1-methylimidazol-4-yl]amino]methyl]-5-(trifluoromethyl)pyridine-3-carboxylic acid?
The IUPAC name of 2-[[[2-(3-cyclopropyl-4,5-dihydro-1,2-oxazol-5-yl)-5-ethylsulfonyl-1-methylimidazol-4-yl]amino]methyl]-5-(trifluoromethyl)pyridine-3-carboxylic acid (CID 162739778) is 2-[[[2-(3-cyclopropyl-4,5-dihydro-1,2-oxazol-5-yl)-5-ethylsulfonyl-1-methylimidazol-4-yl]amino]methyl]-5-(trifluoromethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[[[2-(3-cyclopropyl-4,5-dihydro-1,2-oxazol-5-yl)-5-ethylsulfonyl-1-methylimidazol-4-yl]amino]methyl]-5-(trifluoromethyl)pyridine-3-carboxylic acid?
The canonical SMILES for 2-[[[2-(3-cyclopropyl-4,5-dihydro-1,2-oxazol-5-yl)-5-ethylsulfonyl-1-methylimidazol-4-yl]amino]methyl]-5-(trifluoromethyl)pyridine-3-carboxylic acid is CCS(=O)(=O)c1c(NCc2ncc(C(F)(F)F)cc2C(=O)O)nc(C2CC(C3CC3)=NO2)n1C.
What is the InChIKey of 2-[[[2-(3-cyclopropyl-4,5-dihydro-1,2-oxazol-5-yl)-5-ethylsulfonyl-1-methylimidazol-4-yl]amino]methyl]-5-(trifluoromethyl)pyridine-3-carboxylic acid?
The InChIKey is GBINYVDOTCLRLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N5O5S/c1-3-34(31,32)18-16(26-17(28(18)2)15-7-13(27-33-15)10-4-5-10)25-9-14-12(19(29)30)6-11(8-24-14)20(21,22)23/h6,8,10,15,25H,3-5,7,9H2,1-2H3,(H,29,30).
What are the key properties of 2-[[[2-(3-cyclopropyl-4,5-dihydro-1,2-oxazol-5-yl)-5-ethylsulfonyl-1-methylimidazol-4-yl]amino]methyl]-5-(trifluoromethyl)pyridine-3-carboxylic acid?
2-[[[2-(3-cyclopropyl-4,5-dihydro-1,2-oxazol-5-yl)-5-ethylsulfonyl-1-methylimidazol-4-yl]amino]methyl]-5-(trifluoromethyl)pyridine-3-carboxylic acid has a molecular weight of 501.49 g/mol, XLogP of 3.17, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-(3-cyclopropyl-4,5-dihydro-1,2-oxazol-5-yl)-5-ethylsulfonyl-1-methylimidazol-4-yl]amino]methyl]-5-(trifluoromethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 162739778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).