6-[[[(1R)-1-(2,4-difluorophenyl)ethyl]-(isoquinoline-3-carbonyl)amino]methyl]pyridine-2-carboxylic acid

C25H19F2N3O3 — CID 122178107

IUPAC6-[[[(1R)-1-(2,4-difluorophenyl)ethyl]-(isoquinoline-3-carbonyl)amino]methyl]pyridine-2-carboxylic acid
SMILESC[C@H](c1ccc(F)cc1F)N(Cc1cccc(C(=O)O)n1)C(=O)c1cc2ccccc2cn1
InChIInChI=1S/C25H19F2N3O3/c1-15(20-10-9-18(26)12-21(20)27)30(14-19-7-4-8-22(29-19)25(32)33)24(31)23-11-16-5-2-3-6-17(16)13-28-23/h2-13,15H,14H2,1H3,(H,32,33)/t15-/m1/s1
InChIKeyAMONJXGXLUSOET-OAHLLOKOSA-N
MW447.44 g/mol
LogP5.01
Rot. Bonds6

About 6-[[[(1R)-1-(2,4-difluorophenyl)ethyl]-(isoquinoline-3-carbonyl)amino]methyl]pyridine-2-carboxylic acid

6-[[[(1R)-1-(2,4-difluorophenyl)ethyl]-(isoquinoline-3-carbonyl)amino]methyl]pyridine-2-carboxylic acid (PubChem CID 122178107) has the molecular formula C25H19F2N3O3 and a molecular weight of 447.44 g/mol. Its IUPAC name is 6-[[[(1R)-1-(2,4-difluorophenyl)ethyl]-(isoquinoline-3-carbonyl)amino]methyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[[[(1R)-1-(2,4-difluorophenyl)ethyl]-(isoquinoline-3-carbonyl)amino]methyl]pyridine-2-carboxylic acid
PubChem CID122178107
Molecular FormulaC25H19F2N3O3
Molecular Weight447.44 g/mol
Exact Mass447.14
IUPAC Name6-[[[(1R)-1-(2,4-difluorophenyl)ethyl]-(isoquinoline-3-carbonyl)amino]methyl]pyridine-2-carboxylic acid
SMILESC[C@H](c1ccc(F)cc1F)N(Cc1cccc(C(=O)O)n1)C(=O)c1cc2ccccc2cn1
InChIInChI=1S/C25H19F2N3O3/c1-15(20-10-9-18(26)12-21(20)27)30(14-19-7-4-8-22(29-19)25(32)33)24(31)23-11-16-5-2-3-6-17(16)13-28-23/h2-13,15H,14H2,1H3,(H,32,33)/t15-/m1/s1
InChIKeyAMONJXGXLUSOET-OAHLLOKOSA-N
XLogP5.01
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.44
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[[[(1R)-1-(2,4-difluorophenyl)ethyl]-(isoquinoline-3-carbonyl)amino]methyl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[[[(1R)-1-(2,4-difluorophenyl)ethyl]-(isoquinoline-3-carbonyl)amino]methyl]pyridine-2-carboxylic acid (CID 122178107) is 6-[[[(1R)-1-(2,4-difluorophenyl)ethyl]-(isoquinoline-3-carbonyl)amino]methyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[[[(1R)-1-(2,4-difluorophenyl)ethyl]-(isoquinoline-3-carbonyl)amino]methyl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[[[(1R)-1-(2,4-difluorophenyl)ethyl]-(isoquinoline-3-carbonyl)amino]methyl]pyridine-2-carboxylic acid is C[C@H](c1ccc(F)cc1F)N(Cc1cccc(C(=O)O)n1)C(=O)c1cc2ccccc2cn1.
What is the InChIKey of 6-[[[(1R)-1-(2,4-difluorophenyl)ethyl]-(isoquinoline-3-carbonyl)amino]methyl]pyridine-2-carboxylic acid?
The InChIKey is AMONJXGXLUSOET-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H19F2N3O3/c1-15(20-10-9-18(26)12-21(20)27)30(14-19-7-4-8-22(29-19)25(32)33)24(31)23-11-16-5-2-3-6-17(16)13-28-23/h2-13,15H,14H2,1H3,(H,32,33)/t15-/m1/s1.
What are the key properties of 6-[[[(1R)-1-(2,4-difluorophenyl)ethyl]-(isoquinoline-3-carbonyl)amino]methyl]pyridine-2-carboxylic acid?
6-[[[(1R)-1-(2,4-difluorophenyl)ethyl]-(isoquinoline-3-carbonyl)amino]methyl]pyridine-2-carboxylic acid has a molecular weight of 447.44 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[[(1R)-1-(2,4-difluorophenyl)ethyl]-(isoquinoline-3-carbonyl)amino]methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 122178107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).