6-chloro-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinoline-3-carboxamide

C26H25ClF2N4O3 — CID 122602094

About 6-chloro-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinoline-3-carboxamide

6-chloro-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinoline-3-carboxamide (PubChem CID 122602094) has the molecular formula C26H25ClF2N4O3 and a molecular weight of 514.96 g/mol. Its IUPAC name is 6-chloro-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinoline-3-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinoline-3-carboxamide
• PubChem CID: 122602094
• Molecular Formula: C26H25ClF2N4O3
• Molecular Weight: 514.96 g/mol
• Exact Mass: 514.16
• IUPAC Name: 6-chloro-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinoline-3-carboxamide
• SMILES: C=CC(=O)N1[C@H](C)CN(c2c(C(N)=O)cnc3c(F)c(-c4c(F)cccc4OC)c(Cl)cc23)C[C@@H]1C
• InChI: InChI=1S/C26H25ClF2N4O3/c1-5-20(34)33-13(2)11-32(12-14(33)3)25-15-9-17(27)21(22-18(28)7-6-8-19(22)36-4)23(29)24(15)31-10-16(25)26(30)35/h5-10,13-14H,1,11-12H2,2-4H3,(H2,30,35)/t13-,14+
• InChIKey: LQTKFVUJTNAMBR-OKILXGFUSA-N
• XLogP: 4.55
• TPSA: 88.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.96
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinoline-3-carboxamide?

The IUPAC name of 6-chloro-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinoline-3-carboxamide (CID 122602094) is 6-chloro-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinoline-3-carboxamide.

What is the SMILES notation for 6-chloro-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinoline-3-carboxamide?

The canonical SMILES for 6-chloro-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinoline-3-carboxamide is C=CC(=O)N1[C@H](C)CN(c2c(C(N)=O)cnc3c(F)c(-c4c(F)cccc4OC)c(Cl)cc23)C[C@@H]1C.

What is the InChIKey of 6-chloro-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinoline-3-carboxamide?

The InChIKey is LQTKFVUJTNAMBR-OKILXGFUSA-N. The full InChI is InChI=1S/C26H25ClF2N4O3/c1-5-20(34)33-13(2)11-32(12-14(33)3)25-15-9-17(27)21(22-18(28)7-6-8-19(22)36-4)23(29)24(15)31-10-16(25)26(30)35/h5-10,13-14H,1,11-12H2,2-4H3,(H2,30,35)/t13-,14+.

What are the key properties of 6-chloro-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinoline-3-carboxamide?

6-chloro-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinoline-3-carboxamide has a molecular weight of 514.96 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinoline-3-carboxamide is sourced from PubChem (CID 122602094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).