1-fluorobutyl 5-[[6-bromo-2-[(3S)-3-fluoropyrrolidin-1-yl]-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoate

C30H33BrClF2N3O3 — CID 146368280

IUPAC1-fluorobutyl 5-[[6-bromo-2-[(3S)-3-fluoropyrrolidin-1-yl]-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoate
SMILESCCCC(F)OC(=O)CCC(CNC(=O)c1c(C)c(N2CC[C@H](F)C2)nc2ccc(Br)cc12)c1ccccc1Cl
InChIInChI=1S/C30H33BrClF2N3O3/c1-3-6-26(34)40-27(38)12-9-19(22-7-4-5-8-24(22)32)16-35-30(39)28-18(2)29(37-14-13-21(33)17-37)36-25-11-10-20(31)15-23(25)28/h4-5,7-8,10-11,15,19,21,26H,3,6,9,12-14,16-17H2,1-2H3,(H,35,39)/t19?,21-,26?/m0/s1
InChIKeyUKXOCUUTWZRGMP-AHRWMNNESA-N
MW636.97 g/mol
LogP7.44
Rot. Bonds11

About 1-fluorobutyl 5-[[6-bromo-2-[(3S)-3-fluoropyrrolidin-1-yl]-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoate

1-fluorobutyl 5-[[6-bromo-2-[(3S)-3-fluoropyrrolidin-1-yl]-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoate (PubChem CID 146368280) has the molecular formula C30H33BrClF2N3O3 and a molecular weight of 636.97 g/mol. Its IUPAC name is 1-fluorobutyl 5-[[6-bromo-2-[(3S)-3-fluoropyrrolidin-1-yl]-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoate.

Molecular Properties

Compound Name1-fluorobutyl 5-[[6-bromo-2-[(3S)-3-fluoropyrrolidin-1-yl]-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoate
PubChem CID146368280
Molecular FormulaC30H33BrClF2N3O3
Molecular Weight636.97 g/mol
Exact Mass635.14
IUPAC Name1-fluorobutyl 5-[[6-bromo-2-[(3S)-3-fluoropyrrolidin-1-yl]-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoate
SMILESCCCC(F)OC(=O)CCC(CNC(=O)c1c(C)c(N2CC[C@H](F)C2)nc2ccc(Br)cc12)c1ccccc1Cl
InChIInChI=1S/C30H33BrClF2N3O3/c1-3-6-26(34)40-27(38)12-9-19(22-7-4-5-8-24(22)32)16-35-30(39)28-18(2)29(37-14-13-21(33)17-37)36-25-11-10-20(31)15-23(25)28/h4-5,7-8,10-11,15,19,21,26H,3,6,9,12-14,16-17H2,1-2H3,(H,35,39)/t19?,21-,26?/m0/s1
InChIKeyUKXOCUUTWZRGMP-AHRWMNNESA-N
XLogP7.44
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.97
LogP ≤ 57.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4R)-5-[[6-bromo-2-[(3R)-3-fluoropyrrolidin-1-yl]-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid
CID 162677910
1-fluorobutyl 5-[[6-bromo-2-(3-fluoropiperidin-1-yl)-3-methylquinoline-4-carbonyl]amino]-4-(2,5-difluorophenyl)pentanoate
CID 146368364
(4R)-5-[[6-bromo-2-[(3S)-3-fluoropiperidin-1-yl]-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid
CID 162677958
1-fluorobutyl 5-[[6-bromo-2-(3-fluoropiperidin-1-yl)-3-methylquinoline-4-carbonyl]amino]-4-(2,6-difluorophenyl)pentanoate
CID 146368318
5-[[6-bromo-2-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid
CID 142451452
(4R)-5-[[2-(azepan-1-yl)-6-bromo-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid
CID 162677917
sodium 5-[(6-bromo-3-methyl-2-pyrrolidin-1-ylquinoline-4-carbonyl)amino]-4-(2-chlorophenyl)pentanoate
CID 142451498
5-[[2-(3-azabicyclo[3.1.1]heptan-3-yl)-6-bromo-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid
CID 142451512
5-[(6-bromo-3-methyl-2-piperazin-1-ylquinoline-4-carbonyl)amino]-4-(2-chlorophenyl)pentanoic acid
CID 172871697
5-[[6-bromo-3-methyl-2-(2-methylmorpholin-4-yl)quinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid
CID 142451422
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-3-methyl-2-[(2R)-2-methylpyrrolidin-1-yl]quinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid
CID 162677913

Frequently Asked Questions

What is the IUPAC name of 1-fluorobutyl 5-[[6-bromo-2-[(3S)-3-fluoropyrrolidin-1-yl]-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoate?
The IUPAC name of 1-fluorobutyl 5-[[6-bromo-2-[(3S)-3-fluoropyrrolidin-1-yl]-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoate (CID 146368280) is 1-fluorobutyl 5-[[6-bromo-2-[(3S)-3-fluoropyrrolidin-1-yl]-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoate.
What is the SMILES notation for 1-fluorobutyl 5-[[6-bromo-2-[(3S)-3-fluoropyrrolidin-1-yl]-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoate?
The canonical SMILES for 1-fluorobutyl 5-[[6-bromo-2-[(3S)-3-fluoropyrrolidin-1-yl]-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoate is CCCC(F)OC(=O)CCC(CNC(=O)c1c(C)c(N2CC[C@H](F)C2)nc2ccc(Br)cc12)c1ccccc1Cl.
What is the InChIKey of 1-fluorobutyl 5-[[6-bromo-2-[(3S)-3-fluoropyrrolidin-1-yl]-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoate?
The InChIKey is UKXOCUUTWZRGMP-AHRWMNNESA-N. The full InChI is InChI=1S/C30H33BrClF2N3O3/c1-3-6-26(34)40-27(38)12-9-19(22-7-4-5-8-24(22)32)16-35-30(39)28-18(2)29(37-14-13-21(33)17-37)36-25-11-10-20(31)15-23(25)28/h4-5,7-8,10-11,15,19,21,26H,3,6,9,12-14,16-17H2,1-2H3,(H,35,39)/t19?,21-,26?/m0/s1.
What are the key properties of 1-fluorobutyl 5-[[6-bromo-2-[(3S)-3-fluoropyrrolidin-1-yl]-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoate?
1-fluorobutyl 5-[[6-bromo-2-[(3S)-3-fluoropyrrolidin-1-yl]-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoate has a molecular weight of 636.97 g/mol, XLogP of 7.44, 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-[(3S)-3-fluoropyrrolidin-1-yl]-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoate is sourced from PubChem (CID 146368280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).