methyl 4-[5-(cyclohexylcarbamoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-(ethylcarbamoylamino)-5-(5-methoxycarbonyl-3-pyridinyl)pyridine-3-carboxylate

C28H29F3N6O6S — CID 67057233

IUPACmethyl 4-[5-(cyclohexylcarbamoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-(ethylcarbamoylamino)-5-(5-methoxycarbonyl-3-pyridinyl)pyridine-3-carboxylate
SMILESCCNC(=O)Nc1ncc(-c2cncc(C(=O)OC)c2)c(-c2nc(C(F)(F)F)c(C(=O)NC3CCCCC3)s2)c1C(=O)OC
InChIInChI=1S/C28H29F3N6O6S/c1-4-33-27(41)37-22-19(26(40)43-3)18(17(13-34-22)14-10-15(12-32-11-14)25(39)42-2)24-36-21(28(29,30)31)20(44-24)23(38)35-16-8-6-5-7-9-16/h10-13,16H,4-9H2,1-3H3,(H,35,38)(H2,33,34,37,41)
InChIKeyKSPHKWHOEKXEGH-UHFFFAOYSA-N
MW634.64 g/mol
LogP5.06
Rot. Bonds8

About methyl 4-[5-(cyclohexylcarbamoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-(ethylcarbamoylamino)-5-(5-methoxycarbonyl-3-pyridinyl)pyridine-3-carboxylate

methyl 4-[5-(cyclohexylcarbamoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-(ethylcarbamoylamino)-5-(5-methoxycarbonyl-3-pyridinyl)pyridine-3-carboxylate (PubChem CID 67057233) has the molecular formula C28H29F3N6O6S and a molecular weight of 634.64 g/mol. Its IUPAC name is methyl 4-[5-(cyclohexylcarbamoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-(ethylcarbamoylamino)-5-(5-methoxycarbonyl-3-pyridinyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[5-(cyclohexylcarbamoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-(ethylcarbamoylamino)-5-(5-methoxycarbonyl-3-pyridinyl)pyridine-3-carboxylate
PubChem CID67057233
Molecular FormulaC28H29F3N6O6S
Molecular Weight634.64 g/mol
Exact Mass634.18
IUPAC Namemethyl 4-[5-(cyclohexylcarbamoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-(ethylcarbamoylamino)-5-(5-methoxycarbonyl-3-pyridinyl)pyridine-3-carboxylate
SMILESCCNC(=O)Nc1ncc(-c2cncc(C(=O)OC)c2)c(-c2nc(C(F)(F)F)c(C(=O)NC3CCCCC3)s2)c1C(=O)OC
InChIInChI=1S/C28H29F3N6O6S/c1-4-33-27(41)37-22-19(26(40)43-3)18(17(13-34-22)14-10-15(12-32-11-14)25(39)42-2)24-36-21(28(29,30)31)20(44-24)23(38)35-16-8-6-5-7-9-16/h10-13,16H,4-9H2,1-3H3,(H,35,38)(H2,33,34,37,41)
InChIKeyKSPHKWHOEKXEGH-UHFFFAOYSA-N
XLogP5.06
TPSA161.50 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.64
LogP ≤ 55.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze methyl 4-[5-(cyclohexylcarbamoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-(ethylcarbamoylamino)-5-(5-methoxycarbonyl-3-pyridinyl)pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-(cyclohexylcarbamoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-(ethylcarbamoylamino)-5-(5-methoxycarbonyl-3-pyridinyl)pyridine-3-carboxylate?
The IUPAC name of methyl 4-[5-(cyclohexylcarbamoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-(ethylcarbamoylamino)-5-(5-methoxycarbonyl-3-pyridinyl)pyridine-3-carboxylate (CID 67057233) is methyl 4-[5-(cyclohexylcarbamoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-(ethylcarbamoylamino)-5-(5-methoxycarbonyl-3-pyridinyl)pyridine-3-carboxylate.
What is the SMILES notation for methyl 4-[5-(cyclohexylcarbamoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-(ethylcarbamoylamino)-5-(5-methoxycarbonyl-3-pyridinyl)pyridine-3-carboxylate?
The canonical SMILES for methyl 4-[5-(cyclohexylcarbamoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-(ethylcarbamoylamino)-5-(5-methoxycarbonyl-3-pyridinyl)pyridine-3-carboxylate is CCNC(=O)Nc1ncc(-c2cncc(C(=O)OC)c2)c(-c2nc(C(F)(F)F)c(C(=O)NC3CCCCC3)s2)c1C(=O)OC.
What is the InChIKey of methyl 4-[5-(cyclohexylcarbamoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-(ethylcarbamoylamino)-5-(5-methoxycarbonyl-3-pyridinyl)pyridine-3-carboxylate?
The InChIKey is KSPHKWHOEKXEGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N6O6S/c1-4-33-27(41)37-22-19(26(40)43-3)18(17(13-34-22)14-10-15(12-32-11-14)25(39)42-2)24-36-21(28(29,30)31)20(44-24)23(38)35-16-8-6-5-7-9-16/h10-13,16H,4-9H2,1-3H3,(H,35,38)(H2,33,34,37,41).
What are the key properties of methyl 4-[5-(cyclohexylcarbamoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-(ethylcarbamoylamino)-5-(5-methoxycarbonyl-3-pyridinyl)pyridine-3-carboxylate?
methyl 4-[5-(cyclohexylcarbamoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-(ethylcarbamoylamino)-5-(5-methoxycarbonyl-3-pyridinyl)pyridine-3-carboxylate has a molecular weight of 634.64 g/mol, XLogP of 5.06, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-(cyclohexylcarbamoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-(ethylcarbamoylamino)-5-(5-methoxycarbonyl-3-pyridinyl)pyridine-3-carboxylate is sourced from PubChem (CID 67057233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).