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

C31H34BrF4N3O3 — CID 146368364

IUPAC1-fluorobutyl 5-[[6-bromo-2-(3-fluoropiperidin-1-yl)-3-methylquinoline-4-carbonyl]amino]-4-(2,5-difluorophenyl)pentanoate
SMILESCCCC(F)OC(=O)CCC(CNC(=O)c1c(C)c(N2CCCC(F)C2)nc2ccc(Br)cc12)c1cc(F)ccc1F
InChIInChI=1S/C31H34BrF4N3O3/c1-3-5-27(36)42-28(40)12-7-19(23-15-21(33)9-10-25(23)35)16-37-31(41)29-18(2)30(39-13-4-6-22(34)17-39)38-26-11-8-20(32)14-24(26)29/h8-11,14-15,19,22,27H,3-7,12-13,16-17H2,1-2H3,(H,37,41)
InChIKeyMEWNHQYWARUVPI-UHFFFAOYSA-N
MW652.53 g/mol
LogP7.45
Rot. Bonds11

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

1-fluorobutyl 5-[[6-bromo-2-(3-fluoropiperidin-1-yl)-3-methylquinoline-4-carbonyl]amino]-4-(2,5-difluorophenyl)pentanoate (PubChem CID 146368364) 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-(2,5-difluorophenyl)pentanoate.

Molecular Properties

Compound Name1-fluorobutyl 5-[[6-bromo-2-(3-fluoropiperidin-1-yl)-3-methylquinoline-4-carbonyl]amino]-4-(2,5-difluorophenyl)pentanoate
PubChem CID146368364
Molecular FormulaC31H34BrF4N3O3
Molecular Weight652.53 g/mol
Exact Mass651.17
IUPAC Name1-fluorobutyl 5-[[6-bromo-2-(3-fluoropiperidin-1-yl)-3-methylquinoline-4-carbonyl]amino]-4-(2,5-difluorophenyl)pentanoate
SMILESCCCC(F)OC(=O)CCC(CNC(=O)c1c(C)c(N2CCCC(F)C2)nc2ccc(Br)cc12)c1cc(F)ccc1F
InChIInChI=1S/C31H34BrF4N3O3/c1-3-5-27(36)42-28(40)12-7-19(23-15-21(33)9-10-25(23)35)16-37-31(41)29-18(2)30(39-13-4-6-22(34)17-39)38-26-11-8-20(32)14-24(26)29/h8-11,14-15,19,22,27H,3-7,12-13,16-17H2,1-2H3,(H,37,41)
InChIKeyMEWNHQYWARUVPI-UHFFFAOYSA-N
XLogP7.45
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.53
LogP ≤ 57.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-fluorobutyl 5-[[6-bromo-2-(3-fluoropiperidin-1-yl)-3-methylquinoline-4-carbonyl]amino]-4-(2,6-difluorophenyl)pentanoate
CID 146368318
1-fluorobutyl 5-[[6-bromo-2-[(3S)-3-fluoropyrrolidin-1-yl]-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoate
CID 146368280
(4R)-5-[[6-bromo-2-[(3S)-3-fluoropiperidin-1-yl]-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid
CID 162677958
(4S)-5-[(6-bromo-3-methyl-2-piperidin-1-ylquinoline-4-carbonyl)amino]-4-(5-fluoro-2-methylphenyl)pentanoic acid
CID 162677940
5-[[6-bromo-2-(3-fluoropiperidin-1-yl)-3-methylquinoline-4-carbonyl]amino]-4-[2-(trifluoromethyl)phenyl]pentanoic acid
CID 135358219
(4R)-5-[[6-bromo-2-[(3R)-3-fluoropyrrolidin-1-yl]-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid
CID 162677910
tert-butyl 5-[[6-bromo-3-methyl-2-(4-methylpiperidin-1-yl)quinoline-4-carbonyl]amino]-4-(2-chloro-5-fluorophenyl)pentanoate
CID 142451477
tert-butyl 5-[(6-bromo-3-methyl-2-morpholin-4-ylquinoline-4-carbonyl)amino]-4-(2-chloro-5-fluorophenyl)pentanoate
CID 142451558
(4S)-5-[[6-bromo-2-[(3R)-3-ethylpiperidin-1-yl]-3-methylquinoline-4-carbonyl]amino]-4-[2-(trifluoromethoxy)phenyl]pentanoic acid
CID 162677979
(4S)-5-[[6-bromo-2-[(3S)-3-ethylpiperidin-1-yl]-3-methylquinoline-4-carbonyl]amino]-4-[2-(trifluoromethoxy)phenyl]pentanoic acid
CID 162677978
(4R)-5-[[6-bromo-2-[(3R)-3-ethylpiperidin-1-yl]-3-methylquinoline-4-carbonyl]amino]-4-[2-(trifluoromethoxy)phenyl]pentanoic acid
CID 162677977
(4S)-5-[[2-(azepan-1-yl)-6-bromo-3-methylquinoline-4-carbonyl]amino]-4-(2-chloro-3,6-difluorophenyl)pentanoic acid
CID 162677991

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-(2,5-difluorophenyl)pentanoate?
The IUPAC name of 1-fluorobutyl 5-[[6-bromo-2-(3-fluoropiperidin-1-yl)-3-methylquinoline-4-carbonyl]amino]-4-(2,5-difluorophenyl)pentanoate (CID 146368364) is 1-fluorobutyl 5-[[6-bromo-2-(3-fluoropiperidin-1-yl)-3-methylquinoline-4-carbonyl]amino]-4-(2,5-difluorophenyl)pentanoate.
What is the SMILES notation for 1-fluorobutyl 5-[[6-bromo-2-(3-fluoropiperidin-1-yl)-3-methylquinoline-4-carbonyl]amino]-4-(2,5-difluorophenyl)pentanoate?
The canonical SMILES for 1-fluorobutyl 5-[[6-bromo-2-(3-fluoropiperidin-1-yl)-3-methylquinoline-4-carbonyl]amino]-4-(2,5-difluorophenyl)pentanoate is CCCC(F)OC(=O)CCC(CNC(=O)c1c(C)c(N2CCCC(F)C2)nc2ccc(Br)cc12)c1cc(F)ccc1F.
What is the InChIKey of 1-fluorobutyl 5-[[6-bromo-2-(3-fluoropiperidin-1-yl)-3-methylquinoline-4-carbonyl]amino]-4-(2,5-difluorophenyl)pentanoate?
The InChIKey is MEWNHQYWARUVPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34BrF4N3O3/c1-3-5-27(36)42-28(40)12-7-19(23-15-21(33)9-10-25(23)35)16-37-31(41)29-18(2)30(39-13-4-6-22(34)17-39)38-26-11-8-20(32)14-24(26)29/h8-11,14-15,19,22,27H,3-7,12-13,16-17H2,1-2H3,(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-(2,5-difluorophenyl)pentanoate?
1-fluorobutyl 5-[[6-bromo-2-(3-fluoropiperidin-1-yl)-3-methylquinoline-4-carbonyl]amino]-4-(2,5-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-(2,5-difluorophenyl)pentanoate is sourced from PubChem (CID 146368364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).