6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxoquinoline-3-carboxylic acid

C29H29F3N6O6S — CID 59617630

About 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxoquinoline-3-carboxylic acid

6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 59617630) has the molecular formula C29H29F3N6O6S and a molecular weight of 646.65 g/mol. Its IUPAC name is 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 59617630
• Molecular Formula: C29H29F3N6O6S
• Molecular Weight: 646.65 g/mol
• Exact Mass: 646.18
• IUPAC Name: 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxoquinoline-3-carboxylic acid
• SMILES: CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2ccc3c(c2)c(=O)c(C(=O)O)cn3CCNC(=O)OC(C)(C)C)cn1
• InChI: InChI=1S/C29H29F3N6O6S/c1-5-33-26(42)37-22-11-16(24-36-21(14-45-24)29(30,31)32)18(12-35-22)15-6-7-20-17(10-15)23(39)19(25(40)41)13-38(20)9-8-34-27(43)44-28(2,3)4/h6-7,10-14H,5,8-9H2,1-4H3,(H,34,43)(H,40,41)(H2,33,35,37,42)
• InChIKey: KCZSGXLSHOVLTN-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 164.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.65
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxoquinoline-3-carboxylic acid (CID 59617630) is 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxoquinoline-3-carboxylic acid is CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2ccc3c(c2)c(=O)c(C(=O)O)cn3CCNC(=O)OC(C)(C)C)cn1.

What is the InChIKey of 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxoquinoline-3-carboxylic acid?

The InChIKey is KCZSGXLSHOVLTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N6O6S/c1-5-33-26(42)37-22-11-16(24-36-21(14-45-24)29(30,31)32)18(12-35-22)15-6-7-20-17(10-15)23(39)19(25(40)41)13-38(20)9-8-34-27(43)44-28(2,3)4/h6-7,10-14H,5,8-9H2,1-4H3,(H,34,43)(H,40,41)(H2,33,35,37,42).

What are the key properties of 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxoquinoline-3-carboxylic acid?

6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 646.65 g/mol, XLogP of 5.57, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 59617630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).