(4R)-5-[[6-bromo-2-[(3R)-3-fluoropyrrolidin-1-yl]-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid

C26H26BrClFN3O3 — CID 162677910

IUPAC(4R)-5-[[6-bromo-2-[(3R)-3-fluoropyrrolidin-1-yl]-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid
SMILESCc1c(N2CC[C@@H](F)C2)nc2ccc(Br)cc2c1C(=O)NC[C@H](CCC(=O)O)c1ccccc1Cl
InChIInChI=1S/C26H26BrClFN3O3/c1-15-24(20-12-17(27)7-8-22(20)31-25(15)32-11-10-18(29)14-32)26(35)30-13-16(6-9-23(33)34)19-4-2-3-5-21(19)28/h2-5,7-8,12,16,18H,6,9-11,13-14H2,1H3,(H,30,35)(H,33,34)/t16-,18+/m0/s1
InChIKeyJWEVBKVKPAWHRR-FUHWJXTLSA-N
MW562.87 g/mol
LogP5.89
Rot. Bonds8

About (4R)-5-[[6-bromo-2-[(3R)-3-fluoropyrrolidin-1-yl]-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid

(4R)-5-[[6-bromo-2-[(3R)-3-fluoropyrrolidin-1-yl]-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid (PubChem CID 162677910) has the molecular formula C26H26BrClFN3O3 and a molecular weight of 562.87 g/mol. Its IUPAC name is (4R)-5-[[6-bromo-2-[(3R)-3-fluoropyrrolidin-1-yl]-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid.

Molecular Properties

Compound Name(4R)-5-[[6-bromo-2-[(3R)-3-fluoropyrrolidin-1-yl]-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid
PubChem CID162677910
Molecular FormulaC26H26BrClFN3O3
Molecular Weight562.87 g/mol
Exact Mass561.08
IUPAC Name(4R)-5-[[6-bromo-2-[(3R)-3-fluoropyrrolidin-1-yl]-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid
SMILESCc1c(N2CC[C@@H](F)C2)nc2ccc(Br)cc2c1C(=O)NC[C@H](CCC(=O)O)c1ccccc1Cl
InChIInChI=1S/C26H26BrClFN3O3/c1-15-24(20-12-17(27)7-8-22(20)31-25(15)32-11-10-18(29)14-32)26(35)30-13-16(6-9-23(33)34)19-4-2-3-5-21(19)28/h2-5,7-8,12,16,18H,6,9-11,13-14H2,1H3,(H,30,35)(H,33,34)/t16-,18+/m0/s1
InChIKeyJWEVBKVKPAWHRR-FUHWJXTLSA-N
XLogP5.89
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.87
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(4R)-5-[[6-bromo-2-[(3S)-3-fluoropiperidin-1-yl]-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid
CID 162677958
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
1-fluorobutyl 5-[[6-bromo-2-[(3S)-3-fluoropyrrolidin-1-yl]-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoate
CID 146368280
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
sodium 5-[(6-bromo-3-methyl-2-pyrrolidin-1-ylquinoline-4-carbonyl)amino]-4-(2-chlorophenyl)pentanoate
CID 142451498
5-[[6-bromo-2-(cyclopropylmethylamino)-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid
CID 142451510
(4R)-5-[[6-bromo-2-[(3S)-3-ethylpiperidin-1-yl]-3-methylquinoline-4-carbonyl]amino]-4-[2-(trifluoromethyl)phenyl]pentanoic acid
CID 162677965

Frequently Asked Questions

What is the IUPAC name of (4R)-5-[[6-bromo-2-[(3R)-3-fluoropyrrolidin-1-yl]-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid?
The IUPAC name of (4R)-5-[[6-bromo-2-[(3R)-3-fluoropyrrolidin-1-yl]-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid (CID 162677910) is (4R)-5-[[6-bromo-2-[(3R)-3-fluoropyrrolidin-1-yl]-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid.
What is the SMILES notation for (4R)-5-[[6-bromo-2-[(3R)-3-fluoropyrrolidin-1-yl]-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid?
The canonical SMILES for (4R)-5-[[6-bromo-2-[(3R)-3-fluoropyrrolidin-1-yl]-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid is Cc1c(N2CC[C@@H](F)C2)nc2ccc(Br)cc2c1C(=O)NC[C@H](CCC(=O)O)c1ccccc1Cl.
What is the InChIKey of (4R)-5-[[6-bromo-2-[(3R)-3-fluoropyrrolidin-1-yl]-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid?
The InChIKey is JWEVBKVKPAWHRR-FUHWJXTLSA-N. The full InChI is InChI=1S/C26H26BrClFN3O3/c1-15-24(20-12-17(27)7-8-22(20)31-25(15)32-11-10-18(29)14-32)26(35)30-13-16(6-9-23(33)34)19-4-2-3-5-21(19)28/h2-5,7-8,12,16,18H,6,9-11,13-14H2,1H3,(H,30,35)(H,33,34)/t16-,18+/m0/s1.
What are the key properties of (4R)-5-[[6-bromo-2-[(3R)-3-fluoropyrrolidin-1-yl]-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid?
(4R)-5-[[6-bromo-2-[(3R)-3-fluoropyrrolidin-1-yl]-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid has a molecular weight of 562.87 g/mol, XLogP of 5.89, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5-[[6-bromo-2-[(3R)-3-fluoropyrrolidin-1-yl]-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid is sourced from PubChem (CID 162677910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).