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

C26H29F3N6O3S — CID 67289570

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

methyl 5-[4-[5-[(cyclohexylamino)methyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-6-(ethylcarbamoylamino)-3-pyridinyl]pyridine-3-carboxylate (PubChem CID 67289570) has the molecular formula C26H29F3N6O3S and a molecular weight of 562.62 g/mol. Its IUPAC name is methyl 5-[4-[5-[(cyclohexylamino)methyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-6-(ethylcarbamoylamino)-3-pyridinyl]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[4-[5-[(cyclohexylamino)methyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-6-(ethylcarbamoylamino)-3-pyridinyl]pyridine-3-carboxylate
• PubChem CID: 67289570
• Molecular Formula: C26H29F3N6O3S
• Molecular Weight: 562.62 g/mol
• Exact Mass: 562.20
• IUPAC Name: methyl 5-[4-[5-[(cyclohexylamino)methyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-6-(ethylcarbamoylamino)-3-pyridinyl]pyridine-3-carboxylate
• SMILES: CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)c(CNC3CCCCC3)s2)c(-c2cncc(C(=O)OC)c2)cn1
• InChI: InChI=1S/C26H29F3N6O3S/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/h9-13,17,32H,3-8,14H2,1-2H3,(H2,31,33,34,37)
• InChIKey: DGFHGQHGYDLHAW-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 118.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.62
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-[5-[(cyclohexylamino)methyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-6-(ethylcarbamoylamino)-3-pyridinyl]pyridine-3-carboxylate?

The IUPAC name of methyl 5-[4-[5-[(cyclohexylamino)methyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-6-(ethylcarbamoylamino)-3-pyridinyl]pyridine-3-carboxylate (CID 67289570) is methyl 5-[4-[5-[(cyclohexylamino)methyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-6-(ethylcarbamoylamino)-3-pyridinyl]pyridine-3-carboxylate.

What is the SMILES notation for methyl 5-[4-[5-[(cyclohexylamino)methyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-6-(ethylcarbamoylamino)-3-pyridinyl]pyridine-3-carboxylate?

The canonical SMILES for methyl 5-[4-[5-[(cyclohexylamino)methyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-6-(ethylcarbamoylamino)-3-pyridinyl]pyridine-3-carboxylate is CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)c(CNC3CCCCC3)s2)c(-c2cncc(C(=O)OC)c2)cn1.

What is the InChIKey of methyl 5-[4-[5-[(cyclohexylamino)methyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-6-(ethylcarbamoylamino)-3-pyridinyl]pyridine-3-carboxylate?

The InChIKey is DGFHGQHGYDLHAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N6O3S/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/h9-13,17,32H,3-8,14H2,1-2H3,(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)-3-pyridinyl]pyridine-3-carboxylate?

methyl 5-[4-[5-[(cyclohexylamino)methyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-6-(ethylcarbamoylamino)-3-pyridinyl]pyridine-3-carboxylate has a molecular weight of 562.62 g/mol, XLogP of 5.64, 8 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)-3-pyridinyl]pyridine-3-carboxylate is sourced from PubChem (CID 67289570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).