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

C28H31F3N6O5S — CID 67289575

IUPACmethyl 4-[5-[(cyclohexylamino)methyl]-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(CNC3CCCCC3)s2)c1C(=O)OC
InChIInChI=1S/C28H31F3N6O5S/c1-4-33-27(40)37-23-21(26(39)42-3)20(18(13-35-23)15-10-16(12-32-11-15)25(38)41-2)24-36-22(28(29,30)31)19(43-24)14-34-17-8-6-5-7-9-17/h10-13,17,34H,4-9,14H2,1-3H3,(H2,33,35,37,40)
InChIKeyZCVAZWQJUYHAFR-UHFFFAOYSA-N
MW620.65 g/mol
LogP5.42
Rot. Bonds9

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

methyl 4-[5-[(cyclohexylamino)methyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-(ethylcarbamoylamino)-5-(5-methoxycarbonyl-3-pyridinyl)pyridine-3-carboxylate (PubChem CID 67289575) has the molecular formula C28H31F3N6O5S and a molecular weight of 620.65 g/mol. Its IUPAC name is methyl 4-[5-[(cyclohexylamino)methyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-(ethylcarbamoylamino)-5-(5-methoxycarbonyl-3-pyridinyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[5-[(cyclohexylamino)methyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-(ethylcarbamoylamino)-5-(5-methoxycarbonyl-3-pyridinyl)pyridine-3-carboxylate
PubChem CID67289575
Molecular FormulaC28H31F3N6O5S
Molecular Weight620.65 g/mol
Exact Mass620.20
IUPAC Namemethyl 4-[5-[(cyclohexylamino)methyl]-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(CNC3CCCCC3)s2)c1C(=O)OC
InChIInChI=1S/C28H31F3N6O5S/c1-4-33-27(40)37-23-21(26(39)42-3)20(18(13-35-23)15-10-16(12-32-11-15)25(38)41-2)24-36-22(28(29,30)31)19(43-24)14-34-17-8-6-5-7-9-17/h10-13,17,34H,4-9,14H2,1-3H3,(H2,33,35,37,40)
InChIKeyZCVAZWQJUYHAFR-UHFFFAOYSA-N
XLogP5.42
TPSA144.43 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.65
LogP ≤ 55.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze methyl 4-[5-[(cyclohexylamino)methyl]-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-[(cyclohexylamino)methyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-(ethylcarbamoylamino)-5-(5-methoxycarbonyl-3-pyridinyl)pyridine-3-carboxylate?
The IUPAC name of methyl 4-[5-[(cyclohexylamino)methyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-(ethylcarbamoylamino)-5-(5-methoxycarbonyl-3-pyridinyl)pyridine-3-carboxylate (CID 67289575) is methyl 4-[5-[(cyclohexylamino)methyl]-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-[(cyclohexylamino)methyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-(ethylcarbamoylamino)-5-(5-methoxycarbonyl-3-pyridinyl)pyridine-3-carboxylate?
The canonical SMILES for methyl 4-[5-[(cyclohexylamino)methyl]-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(CNC3CCCCC3)s2)c1C(=O)OC.
What is the InChIKey of methyl 4-[5-[(cyclohexylamino)methyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-(ethylcarbamoylamino)-5-(5-methoxycarbonyl-3-pyridinyl)pyridine-3-carboxylate?
The InChIKey is ZCVAZWQJUYHAFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N6O5S/c1-4-33-27(40)37-23-21(26(39)42-3)20(18(13-35-23)15-10-16(12-32-11-15)25(38)41-2)24-36-22(28(29,30)31)19(43-24)14-34-17-8-6-5-7-9-17/h10-13,17,34H,4-9,14H2,1-3H3,(H2,33,35,37,40).
What are the key properties of methyl 4-[5-[(cyclohexylamino)methyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-(ethylcarbamoylamino)-5-(5-methoxycarbonyl-3-pyridinyl)pyridine-3-carboxylate?
methyl 4-[5-[(cyclohexylamino)methyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-(ethylcarbamoylamino)-5-(5-methoxycarbonyl-3-pyridinyl)pyridine-3-carboxylate has a molecular weight of 620.65 g/mol, XLogP of 5.42, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[(cyclohexylamino)methyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-(ethylcarbamoylamino)-5-(5-methoxycarbonyl-3-pyridinyl)pyridine-3-carboxylate is sourced from PubChem (CID 67289575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).