methyl 5-[4-[5-[(cyclohexylamino)methyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-6-(ethylcarbamoylamino)-2,5-dihydropyridin-3-yl]pyridine-3-carboxylate

C26H31F3N6O3S — CID 123212280

IUPACmethyl 5-[4-[5-[(cyclohexylamino)methyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-6-(ethylcarbamoylamino)-2,5-dihydropyridin-3-yl]pyridine-3-carboxylate
SMILESCCNC(=O)NC1=NCC(c2cncc(C(=O)OC)c2)=C(c2nc(C(F)(F)F)c(CNC3CCCCC3)s2)C1
InChIInChI=1S/C26H31F3N6O3S/c1-3-31-25(37)34-21-10-18(19(13-33-21)15-9-16(12-30-11-15)24(36)38-2)23-35-22(26(27,28)29)20(39-23)14-32-17-7-5-4-6-8-17/h9,11-12,17,32H,3-8,10,13-14H2,1-2H3,(H2,31,33,34,37)
InChIKeyAFLQARNTQWPFSX-UHFFFAOYSA-N
MW564.63 g/mol
LogP4.80
Rot. Bonds7

About methyl 5-[4-[5-[(cyclohexylamino)methyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-6-(ethylcarbamoylamino)-2,5-dihydropyridin-3-yl]pyridine-3-carboxylate

methyl 5-[4-[5-[(cyclohexylamino)methyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-6-(ethylcarbamoylamino)-2,5-dihydropyridin-3-yl]pyridine-3-carboxylate (PubChem CID 123212280) has the molecular formula C26H31F3N6O3S and a molecular weight of 564.63 g/mol. Its IUPAC name is methyl 5-[4-[5-[(cyclohexylamino)methyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-6-(ethylcarbamoylamino)-2,5-dihydropyridin-3-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[4-[5-[(cyclohexylamino)methyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-6-(ethylcarbamoylamino)-2,5-dihydropyridin-3-yl]pyridine-3-carboxylate
PubChem CID123212280
Molecular FormulaC26H31F3N6O3S
Molecular Weight564.63 g/mol
Exact Mass564.21
IUPAC Namemethyl 5-[4-[5-[(cyclohexylamino)methyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-6-(ethylcarbamoylamino)-2,5-dihydropyridin-3-yl]pyridine-3-carboxylate
SMILESCCNC(=O)NC1=NCC(c2cncc(C(=O)OC)c2)=C(c2nc(C(F)(F)F)c(CNC3CCCCC3)s2)C1
InChIInChI=1S/C26H31F3N6O3S/c1-3-31-25(37)34-21-10-18(19(13-33-21)15-9-16(12-30-11-15)24(36)38-2)23-35-22(26(27,28)29)20(39-23)14-32-17-7-5-4-6-8-17/h9,11-12,17,32H,3-8,10,13-14H2,1-2H3,(H2,31,33,34,37)
InChIKeyAFLQARNTQWPFSX-UHFFFAOYSA-N
XLogP4.80
TPSA117.60 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.63
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze methyl 5-[4-[5-[(cyclohexylamino)methyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-6-(ethylcarbamoylamino)-2,5-dihydropyridin-3-yl]pyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-[5-[(cyclohexylamino)methyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-6-(ethylcarbamoylamino)-2,5-dihydropyridin-3-yl]pyridine-3-carboxylate?
The IUPAC name of methyl 5-[4-[5-[(cyclohexylamino)methyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-6-(ethylcarbamoylamino)-2,5-dihydropyridin-3-yl]pyridine-3-carboxylate (CID 123212280) is methyl 5-[4-[5-[(cyclohexylamino)methyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-6-(ethylcarbamoylamino)-2,5-dihydropyridin-3-yl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-[4-[5-[(cyclohexylamino)methyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-6-(ethylcarbamoylamino)-2,5-dihydropyridin-3-yl]pyridine-3-carboxylate?
The canonical SMILES for methyl 5-[4-[5-[(cyclohexylamino)methyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-6-(ethylcarbamoylamino)-2,5-dihydropyridin-3-yl]pyridine-3-carboxylate is CCNC(=O)NC1=NCC(c2cncc(C(=O)OC)c2)=C(c2nc(C(F)(F)F)c(CNC3CCCCC3)s2)C1.
What is the InChIKey of methyl 5-[4-[5-[(cyclohexylamino)methyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-6-(ethylcarbamoylamino)-2,5-dihydropyridin-3-yl]pyridine-3-carboxylate?
The InChIKey is AFLQARNTQWPFSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N6O3S/c1-3-31-25(37)34-21-10-18(19(13-33-21)15-9-16(12-30-11-15)24(36)38-2)23-35-22(26(27,28)29)20(39-23)14-32-17-7-5-4-6-8-17/h9,11-12,17,32H,3-8,10,13-14H2,1-2H3,(H2,31,33,34,37).
What are the key properties of methyl 5-[4-[5-[(cyclohexylamino)methyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-6-(ethylcarbamoylamino)-2,5-dihydropyridin-3-yl]pyridine-3-carboxylate?
methyl 5-[4-[5-[(cyclohexylamino)methyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-6-(ethylcarbamoylamino)-2,5-dihydropyridin-3-yl]pyridine-3-carboxylate has a molecular weight of 564.63 g/mol, XLogP of 4.80, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-[5-[(cyclohexylamino)methyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-6-(ethylcarbamoylamino)-2,5-dihydropyridin-3-yl]pyridine-3-carboxylate is sourced from PubChem (CID 123212280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).