ethane;methyl 2-[[5-propan-2-yl-4-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate

C22H22F6N4O2S — CID 156850188

IUPACethane;methyl 2-[[5-propan-2-yl-4-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate
SMILESCC.COC(=O)c1cc(C(F)(F)F)cnc1Nc1nc(-c2ccc(C(F)(F)F)nc2)c(C(C)C)s1
InChIInChI=1S/C20H16F6N4O2S.C2H6/c1-9(2)15-14(10-4-5-13(27-7-10)20(24,25)26)29-18(33-15)30-16-12(17(31)32-3)6-11(8-28-16)19(21,22)23;1-2/h4-9H,1-3H3,(H,28,29,30);1-2H3
InChIKeyDTJCQUHQAYPGNV-UHFFFAOYSA-N
MW520.50 g/mol
LogP7.32
Rot. Bonds5

About ethane;methyl 2-[[5-propan-2-yl-4-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate

ethane;methyl 2-[[5-propan-2-yl-4-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 156850188) has the molecular formula C22H22F6N4O2S and a molecular weight of 520.50 g/mol. Its IUPAC name is ethane;methyl 2-[[5-propan-2-yl-4-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethane;methyl 2-[[5-propan-2-yl-4-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID156850188
Molecular FormulaC22H22F6N4O2S
Molecular Weight520.50 g/mol
Exact Mass520.14
IUPAC Nameethane;methyl 2-[[5-propan-2-yl-4-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate
SMILESCC.COC(=O)c1cc(C(F)(F)F)cnc1Nc1nc(-c2ccc(C(F)(F)F)nc2)c(C(C)C)s1
InChIInChI=1S/C20H16F6N4O2S.C2H6/c1-9(2)15-14(10-4-5-13(27-7-10)20(24,25)26)29-18(33-15)30-16-12(17(31)32-3)6-11(8-28-16)19(21,22)23;1-2/h4-9H,1-3H3,(H,28,29,30);1-2H3
InChIKeyDTJCQUHQAYPGNV-UHFFFAOYSA-N
XLogP7.32
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.50
LogP ≤ 57.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethane;methyl 2-[[5-propan-2-yl-4-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate with MolForge

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Related Compounds

6'-[(Ethylcarbamoyl)amino]-4'-[4-(Trifluoromethyl)-1,3-Thiazol-2-Yl]-3,3'-Bipyridine-5-Carboxylic Acid
CID 59208355
1-(5-(4-(2-Fluoro-3-(trifluoromethyl)phenyl)thiazol-2-ylcarbamoyl)-3-methylpyridin-2-yl)piperidine-4-carboxylic acid
CID 15949077
1-(5-(4-(2-Fluoro-3-(trifluoromethyl)phenyl)thiazol-2-ylcarbamoyl)pyridin-2-yl)piperidine-4-carboxylic acid
CID 15950250
Ethyl 6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate
CID 134138693
Ethyl 2-(pyrimidin-2-ylamino)-4-[4-(trifluoromethyl)pyridin-2-yl]-1,3-thiazole-5-carboxylate
CID 134154875
Ethyl 4-methyl-2-(pyridine-3-amido)-1,3-thiazole-5-carboxylate
CID 4124935
1-(5-(4-(2-Fluoro-3-(trifluoromethyl)phenyl)thiazol-2-ylcarbamoyl)-3-(trifluoromethyl)pyridin-2-yl)piperidine-4-carboxylic acid
CID 44564682
methyl (E)-3-[3-methyl-5-[2-(pyridine-3-carbonylamino)-5-pyridin-4-yl-1,3-thiazol-4-yl]phenyl]prop-2-enoate
CID 166636036
methyl 5-fluoro-5-[5-[4-methyl-6-[[4-(trifluoromethyl)pyridin-2-yl]amino]pyridin-2-yl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylate
CID 70977584
2-[[5-(2-Methylpropyl)-4-naphthalen-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid
CID 156849239
2-[[4-[4-Chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylic acid
CID 156849327
1-(3-Fluoro-5-(4-(2-fluoro-3-(trifluoromethyl)phenyl)thiazol-2-ylcarbamoyl)pyridin-2-yl)piperidine-4-carboxylic acid
CID 44564684

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 2-[[5-propan-2-yl-4-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of ethane;methyl 2-[[5-propan-2-yl-4-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate (CID 156850188) is ethane;methyl 2-[[5-propan-2-yl-4-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for ethane;methyl 2-[[5-propan-2-yl-4-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for ethane;methyl 2-[[5-propan-2-yl-4-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate is CC.COC(=O)c1cc(C(F)(F)F)cnc1Nc1nc(-c2ccc(C(F)(F)F)nc2)c(C(C)C)s1.
What is the InChIKey of ethane;methyl 2-[[5-propan-2-yl-4-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is DTJCQUHQAYPGNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F6N4O2S.C2H6/c1-9(2)15-14(10-4-5-13(27-7-10)20(24,25)26)29-18(33-15)30-16-12(17(31)32-3)6-11(8-28-16)19(21,22)23;1-2/h4-9H,1-3H3,(H,28,29,30);1-2H3.
What are the key properties of ethane;methyl 2-[[5-propan-2-yl-4-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate?
ethane;methyl 2-[[5-propan-2-yl-4-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 520.50 g/mol, XLogP of 7.32, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 2-[[5-propan-2-yl-4-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 156850188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).