1-fluorobutyl 5-[[6-bromo-2-(3-fluoropiperidin-1-yl)-3-methylquinoline-4-carbonyl]amino]-4-(2,6-difluorophenyl)pentanoate

C31H34BrF4N3O3 — CID 146368318

About 1-fluorobutyl 5-[[6-bromo-2-(3-fluoropiperidin-1-yl)-3-methylquinoline-4-carbonyl]amino]-4-(2,6-difluorophenyl)pentanoate

1-fluorobutyl 5-[[6-bromo-2-(3-fluoropiperidin-1-yl)-3-methylquinoline-4-carbonyl]amino]-4-(2,6-difluorophenyl)pentanoate (PubChem CID 146368318) has the molecular formula C31H34BrF4N3O3 and a molecular weight of 652.53 g/mol. Its IUPAC name is 1-fluorobutyl 5-[[6-bromo-2-(3-fluoropiperidin-1-yl)-3-methylquinoline-4-carbonyl]amino]-4-(2,6-difluorophenyl)pentanoate.

Molecular Properties

• Compound Name: 1-fluorobutyl 5-[[6-bromo-2-(3-fluoropiperidin-1-yl)-3-methylquinoline-4-carbonyl]amino]-4-(2,6-difluorophenyl)pentanoate
• PubChem CID: 146368318
• Molecular Formula: C31H34BrF4N3O3
• Molecular Weight: 652.53 g/mol
• Exact Mass: 651.17
• IUPAC Name: 1-fluorobutyl 5-[[6-bromo-2-(3-fluoropiperidin-1-yl)-3-methylquinoline-4-carbonyl]amino]-4-(2,6-difluorophenyl)pentanoate
• SMILES: CCCC(F)OC(=O)CCC(CNC(=O)c1c(C)c(N2CCCC(F)C2)nc2ccc(Br)cc12)c1c(F)cccc1F
• InChI: InChI=1S/C31H34BrF4N3O3/c1-3-6-26(36)42-27(40)13-10-19(29-23(34)8-4-9-24(29)35)16-37-31(41)28-18(2)30(39-14-5-7-21(33)17-39)38-25-12-11-20(32)15-22(25)28/h4,8-9,11-12,15,19,21,26H,3,5-7,10,13-14,16-17H2,1-2H3,(H,37,41)
• InChIKey: AAUYTWBVECBMNI-UHFFFAOYSA-N
• XLogP: 7.45
• TPSA: 71.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.53
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-fluorobutyl 5-[[6-bromo-2-(3-fluoropiperidin-1-yl)-3-methylquinoline-4-carbonyl]amino]-4-(2,6-difluorophenyl)pentanoate?

The IUPAC name of 1-fluorobutyl 5-[[6-bromo-2-(3-fluoropiperidin-1-yl)-3-methylquinoline-4-carbonyl]amino]-4-(2,6-difluorophenyl)pentanoate (CID 146368318) is 1-fluorobutyl 5-[[6-bromo-2-(3-fluoropiperidin-1-yl)-3-methylquinoline-4-carbonyl]amino]-4-(2,6-difluorophenyl)pentanoate.

What is the SMILES notation for 1-fluorobutyl 5-[[6-bromo-2-(3-fluoropiperidin-1-yl)-3-methylquinoline-4-carbonyl]amino]-4-(2,6-difluorophenyl)pentanoate?

The canonical SMILES for 1-fluorobutyl 5-[[6-bromo-2-(3-fluoropiperidin-1-yl)-3-methylquinoline-4-carbonyl]amino]-4-(2,6-difluorophenyl)pentanoate is CCCC(F)OC(=O)CCC(CNC(=O)c1c(C)c(N2CCCC(F)C2)nc2ccc(Br)cc12)c1c(F)cccc1F.

What is the InChIKey of 1-fluorobutyl 5-[[6-bromo-2-(3-fluoropiperidin-1-yl)-3-methylquinoline-4-carbonyl]amino]-4-(2,6-difluorophenyl)pentanoate?

The InChIKey is AAUYTWBVECBMNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34BrF4N3O3/c1-3-6-26(36)42-27(40)13-10-19(29-23(34)8-4-9-24(29)35)16-37-31(41)28-18(2)30(39-14-5-7-21(33)17-39)38-25-12-11-20(32)15-22(25)28/h4,8-9,11-12,15,19,21,26H,3,5-7,10,13-14,16-17H2,1-2H3,(H,37,41).

What are the key properties of 1-fluorobutyl 5-[[6-bromo-2-(3-fluoropiperidin-1-yl)-3-methylquinoline-4-carbonyl]amino]-4-(2,6-difluorophenyl)pentanoate?

1-fluorobutyl 5-[[6-bromo-2-(3-fluoropiperidin-1-yl)-3-methylquinoline-4-carbonyl]amino]-4-(2,6-difluorophenyl)pentanoate has a molecular weight of 652.53 g/mol, XLogP of 7.45, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-fluorobutyl 5-[[6-bromo-2-(3-fluoropiperidin-1-yl)-3-methylquinoline-4-carbonyl]amino]-4-(2,6-difluorophenyl)pentanoate is sourced from PubChem (CID 146368318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).