ethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-(1-methoxy-3-methylbutan-2-yl)-4-oxoquinoline-3-carboxylate

C30H32F3N5O5S — CID 59415772

About ethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-(1-methoxy-3-methylbutan-2-yl)-4-oxoquinoline-3-carboxylate

ethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-(1-methoxy-3-methylbutan-2-yl)-4-oxoquinoline-3-carboxylate (PubChem CID 59415772) has the molecular formula C30H32F3N5O5S and a molecular weight of 631.68 g/mol. Its IUPAC name is ethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-(1-methoxy-3-methylbutan-2-yl)-4-oxoquinoline-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-(1-methoxy-3-methylbutan-2-yl)-4-oxoquinoline-3-carboxylate
• PubChem CID: 59415772
• Molecular Formula: C30H32F3N5O5S
• Molecular Weight: 631.68 g/mol
• Exact Mass: 631.21
• IUPAC Name: ethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-(1-methoxy-3-methylbutan-2-yl)-4-oxoquinoline-3-carboxylate
• SMILES: CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2ccc3c(c2)c(=O)c(C(=O)OCC)cn3C(COC)C(C)C)cn1
• InChI: InChI=1S/C30H32F3N5O5S/c1-6-34-29(41)37-25-11-18(27-36-24(15-44-27)30(31,32)33)20(12-35-25)17-8-9-22-19(10-17)26(39)21(28(40)43-7-2)13-38(22)23(14-42-5)16(3)4/h8-13,15-16,23H,6-7,14H2,1-5H3,(H2,34,35,37,41)
• InChIKey: MBDIKRUGKJISED-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 124.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.68
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-(1-methoxy-3-methylbutan-2-yl)-4-oxoquinoline-3-carboxylate?

The IUPAC name of ethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-(1-methoxy-3-methylbutan-2-yl)-4-oxoquinoline-3-carboxylate (CID 59415772) is ethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-(1-methoxy-3-methylbutan-2-yl)-4-oxoquinoline-3-carboxylate.

What is the SMILES notation for ethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-(1-methoxy-3-methylbutan-2-yl)-4-oxoquinoline-3-carboxylate?

The canonical SMILES for ethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-(1-methoxy-3-methylbutan-2-yl)-4-oxoquinoline-3-carboxylate is CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2ccc3c(c2)c(=O)c(C(=O)OCC)cn3C(COC)C(C)C)cn1.

What is the InChIKey of ethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-(1-methoxy-3-methylbutan-2-yl)-4-oxoquinoline-3-carboxylate?

The InChIKey is MBDIKRUGKJISED-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F3N5O5S/c1-6-34-29(41)37-25-11-18(27-36-24(15-44-27)30(31,32)33)20(12-35-25)17-8-9-22-19(10-17)26(39)21(28(40)43-7-2)13-38(22)23(14-42-5)16(3)4/h8-13,15-16,23H,6-7,14H2,1-5H3,(H2,34,35,37,41).

What are the key properties of ethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-(1-methoxy-3-methylbutan-2-yl)-4-oxoquinoline-3-carboxylate?

ethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-(1-methoxy-3-methylbutan-2-yl)-4-oxoquinoline-3-carboxylate has a molecular weight of 631.68 g/mol, XLogP of 6.37, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-(1-methoxy-3-methylbutan-2-yl)-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 59415772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).