5-[(6-bromo-3-methyl-2-piperidin-1-ylquinoline-4-carbonyl)amino]-4-(2-chloro-3,6-difluorophenyl)pentanoic acid

C27H27BrClF2N3O3 — CID 135357370

IUPAC5-[(6-bromo-3-methyl-2-piperidin-1-ylquinoline-4-carbonyl)amino]-4-(2-chloro-3,6-difluorophenyl)pentanoic acid
SMILESCc1c(N2CCCCC2)nc2ccc(Br)cc2c1C(=O)NCC(CCC(=O)O)c1c(F)ccc(F)c1Cl
InChIInChI=1S/C27H27BrClF2N3O3/c1-15-23(18-13-17(28)6-9-21(18)33-26(15)34-11-3-2-4-12-34)27(37)32-14-16(5-10-22(35)36)24-19(30)7-8-20(31)25(24)29/h6-9,13,16H,2-5,10-12,14H2,1H3,(H,32,37)(H,35,36)
InChIKeyVDHJPBNFGKNQMK-UHFFFAOYSA-N
MW594.88 g/mol
LogP6.61
Rot. Bonds8

About 5-[(6-bromo-3-methyl-2-piperidin-1-ylquinoline-4-carbonyl)amino]-4-(2-chloro-3,6-difluorophenyl)pentanoic acid

5-[(6-bromo-3-methyl-2-piperidin-1-ylquinoline-4-carbonyl)amino]-4-(2-chloro-3,6-difluorophenyl)pentanoic acid (PubChem CID 135357370) has the molecular formula C27H27BrClF2N3O3 and a molecular weight of 594.88 g/mol. Its IUPAC name is 5-[(6-bromo-3-methyl-2-piperidin-1-ylquinoline-4-carbonyl)amino]-4-(2-chloro-3,6-difluorophenyl)pentanoic acid.

Molecular Properties

Compound Name5-[(6-bromo-3-methyl-2-piperidin-1-ylquinoline-4-carbonyl)amino]-4-(2-chloro-3,6-difluorophenyl)pentanoic acid
PubChem CID135357370
Molecular FormulaC27H27BrClF2N3O3
Molecular Weight594.88 g/mol
Exact Mass593.09
IUPAC Name5-[(6-bromo-3-methyl-2-piperidin-1-ylquinoline-4-carbonyl)amino]-4-(2-chloro-3,6-difluorophenyl)pentanoic acid
SMILESCc1c(N2CCCCC2)nc2ccc(Br)cc2c1C(=O)NCC(CCC(=O)O)c1c(F)ccc(F)c1Cl
InChIInChI=1S/C27H27BrClF2N3O3/c1-15-23(18-13-17(28)6-9-21(18)33-26(15)34-11-3-2-4-12-34)27(37)32-14-16(5-10-22(35)36)24-19(30)7-8-20(31)25(24)29/h6-9,13,16H,2-5,10-12,14H2,1H3,(H,32,37)(H,35,36)
InChIKeyVDHJPBNFGKNQMK-UHFFFAOYSA-N
XLogP6.61
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.88
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(6-bromo-3-methyl-2-piperidin-1-ylquinoline-4-carbonyl)amino]-4-(2-chloro-3,6-difluorophenyl)pentanoic acid?
The IUPAC name of 5-[(6-bromo-3-methyl-2-piperidin-1-ylquinoline-4-carbonyl)amino]-4-(2-chloro-3,6-difluorophenyl)pentanoic acid (CID 135357370) is 5-[(6-bromo-3-methyl-2-piperidin-1-ylquinoline-4-carbonyl)amino]-4-(2-chloro-3,6-difluorophenyl)pentanoic acid.
What is the SMILES notation for 5-[(6-bromo-3-methyl-2-piperidin-1-ylquinoline-4-carbonyl)amino]-4-(2-chloro-3,6-difluorophenyl)pentanoic acid?
The canonical SMILES for 5-[(6-bromo-3-methyl-2-piperidin-1-ylquinoline-4-carbonyl)amino]-4-(2-chloro-3,6-difluorophenyl)pentanoic acid is Cc1c(N2CCCCC2)nc2ccc(Br)cc2c1C(=O)NCC(CCC(=O)O)c1c(F)ccc(F)c1Cl.
What is the InChIKey of 5-[(6-bromo-3-methyl-2-piperidin-1-ylquinoline-4-carbonyl)amino]-4-(2-chloro-3,6-difluorophenyl)pentanoic acid?
The InChIKey is VDHJPBNFGKNQMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27BrClF2N3O3/c1-15-23(18-13-17(28)6-9-21(18)33-26(15)34-11-3-2-4-12-34)27(37)32-14-16(5-10-22(35)36)24-19(30)7-8-20(31)25(24)29/h6-9,13,16H,2-5,10-12,14H2,1H3,(H,32,37)(H,35,36).
What are the key properties of 5-[(6-bromo-3-methyl-2-piperidin-1-ylquinoline-4-carbonyl)amino]-4-(2-chloro-3,6-difluorophenyl)pentanoic acid?
5-[(6-bromo-3-methyl-2-piperidin-1-ylquinoline-4-carbonyl)amino]-4-(2-chloro-3,6-difluorophenyl)pentanoic acid has a molecular weight of 594.88 g/mol, XLogP of 6.61, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-bromo-3-methyl-2-piperidin-1-ylquinoline-4-carbonyl)amino]-4-(2-chloro-3,6-difluorophenyl)pentanoic acid is sourced from PubChem (CID 135357370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).