N-[2-(dimethylamino)ethyl]-7-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxo-1-(pyridin-3-ylmethyl)quinoline-3-carboxamide

C32H31F3N8O3S — CID 59415985

About N-[2-(dimethylamino)ethyl]-7-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxo-1-(pyridin-3-ylmethyl)quinoline-3-carboxamide

N-[2-(dimethylamino)ethyl]-7-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxo-1-(pyridin-3-ylmethyl)quinoline-3-carboxamide (PubChem CID 59415985) has the molecular formula C32H31F3N8O3S and a molecular weight of 664.71 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-7-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxo-1-(pyridin-3-ylmethyl)quinoline-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-(dimethylamino)ethyl]-7-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxo-1-(pyridin-3-ylmethyl)quinoline-3-carboxamide
• PubChem CID: 59415985
• Molecular Formula: C32H31F3N8O3S
• Molecular Weight: 664.71 g/mol
• Exact Mass: 664.22
• IUPAC Name: N-[2-(dimethylamino)ethyl]-7-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxo-1-(pyridin-3-ylmethyl)quinoline-3-carboxamide
• SMILES: CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2ccc3c(=O)c(C(=O)NCCN(C)C)cn(Cc4cccnc4)c3c2)cn1
• InChI: InChI=1S/C32H31F3N8O3S/c1-4-37-31(46)41-27-13-22(30-40-26(18-47-30)32(33,34)35)23(15-39-27)20-7-8-21-25(12-20)43(16-19-6-5-9-36-14-19)17-24(28(21)44)29(45)38-10-11-42(2)3/h5-9,12-15,17-18H,4,10-11,16H2,1-3H3,(H,38,45)(H2,37,39,41,46)
• InChIKey: GGPGRJHSOVDJQY-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 134.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.71
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-7-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxo-1-(pyridin-3-ylmethyl)quinoline-3-carboxamide?

The IUPAC name of N-[2-(dimethylamino)ethyl]-7-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxo-1-(pyridin-3-ylmethyl)quinoline-3-carboxamide (CID 59415985) is N-[2-(dimethylamino)ethyl]-7-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxo-1-(pyridin-3-ylmethyl)quinoline-3-carboxamide.

What is the SMILES notation for N-[2-(dimethylamino)ethyl]-7-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxo-1-(pyridin-3-ylmethyl)quinoline-3-carboxamide?

The canonical SMILES for N-[2-(dimethylamino)ethyl]-7-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxo-1-(pyridin-3-ylmethyl)quinoline-3-carboxamide is CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2ccc3c(=O)c(C(=O)NCCN(C)C)cn(Cc4cccnc4)c3c2)cn1.

What is the InChIKey of N-[2-(dimethylamino)ethyl]-7-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxo-1-(pyridin-3-ylmethyl)quinoline-3-carboxamide?

The InChIKey is GGPGRJHSOVDJQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F3N8O3S/c1-4-37-31(46)41-27-13-22(30-40-26(18-47-30)32(33,34)35)23(15-39-27)20-7-8-21-25(12-20)43(16-19-6-5-9-36-14-19)17-24(28(21)44)29(45)38-10-11-42(2)3/h5-9,12-15,17-18H,4,10-11,16H2,1-3H3,(H,38,45)(H2,37,39,41,46).

What are the key properties of N-[2-(dimethylamino)ethyl]-7-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxo-1-(pyridin-3-ylmethyl)quinoline-3-carboxamide?

N-[2-(dimethylamino)ethyl]-7-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxo-1-(pyridin-3-ylmethyl)quinoline-3-carboxamide has a molecular weight of 664.71 g/mol, XLogP of 5.08, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(dimethylamino)ethyl]-7-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxo-1-(pyridin-3-ylmethyl)quinoline-3-carboxamide is sourced from PubChem (CID 59415985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).