6-[[(2-amino-3-methylquinoline-6-carbonyl)-[(3-fluoro-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylic acid

C24H20FN5O3 — CID 156830092

IUPAC6-[[(2-amino-3-methylquinoline-6-carbonyl)-[(3-fluoro-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylic acid
SMILESCc1cc2cc(C(=O)N(Cc3ccc(C(=O)O)cn3)Cc3ncccc3F)ccc2nc1N
InChIInChI=1S/C24H20FN5O3/c1-14-9-17-10-15(5-7-20(17)29-22(14)26)23(31)30(13-21-19(25)3-2-8-27-21)12-18-6-4-16(11-28-18)24(32)33/h2-11H,12-13H2,1H3,(H2,26,29)(H,32,33)
InChIKeySCAQMXJWJNZBHT-UHFFFAOYSA-N
MW445.45 g/mol
LogP3.60
Rot. Bonds6

About 6-[[(2-amino-3-methylquinoline-6-carbonyl)-[(3-fluoro-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylic acid

6-[[(2-amino-3-methylquinoline-6-carbonyl)-[(3-fluoro-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylic acid (PubChem CID 156830092) has the molecular formula C24H20FN5O3 and a molecular weight of 445.45 g/mol. Its IUPAC name is 6-[[(2-amino-3-methylquinoline-6-carbonyl)-[(3-fluoro-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[[(2-amino-3-methylquinoline-6-carbonyl)-[(3-fluoro-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylic acid
PubChem CID156830092
Molecular FormulaC24H20FN5O3
Molecular Weight445.45 g/mol
Exact Mass445.16
IUPAC Name6-[[(2-amino-3-methylquinoline-6-carbonyl)-[(3-fluoro-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylic acid
SMILESCc1cc2cc(C(=O)N(Cc3ccc(C(=O)O)cn3)Cc3ncccc3F)ccc2nc1N
InChIInChI=1S/C24H20FN5O3/c1-14-9-17-10-15(5-7-20(17)29-22(14)26)23(31)30(13-21-19(25)3-2-8-27-21)12-18-6-4-16(11-28-18)24(32)33/h2-11H,12-13H2,1H3,(H2,26,29)(H,32,33)
InChIKeySCAQMXJWJNZBHT-UHFFFAOYSA-N
XLogP3.60
TPSA122.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.45
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[[(2-amino-3-methylquinoline-6-carbonyl)-[(3-fluoro-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[[(2-amino-3-methylquinoline-6-carbonyl)-[(3-fluoro-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylic acid (CID 156830092) is 6-[[(2-amino-3-methylquinoline-6-carbonyl)-[(3-fluoro-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[[(2-amino-3-methylquinoline-6-carbonyl)-[(3-fluoro-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[[(2-amino-3-methylquinoline-6-carbonyl)-[(3-fluoro-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylic acid is Cc1cc2cc(C(=O)N(Cc3ccc(C(=O)O)cn3)Cc3ncccc3F)ccc2nc1N.
What is the InChIKey of 6-[[(2-amino-3-methylquinoline-6-carbonyl)-[(3-fluoro-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylic acid?
The InChIKey is SCAQMXJWJNZBHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN5O3/c1-14-9-17-10-15(5-7-20(17)29-22(14)26)23(31)30(13-21-19(25)3-2-8-27-21)12-18-6-4-16(11-28-18)24(32)33/h2-11H,12-13H2,1H3,(H2,26,29)(H,32,33).
What are the key properties of 6-[[(2-amino-3-methylquinoline-6-carbonyl)-[(3-fluoro-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylic acid?
6-[[(2-amino-3-methylquinoline-6-carbonyl)-[(3-fluoro-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylic acid has a molecular weight of 445.45 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(2-amino-3-methylquinoline-6-carbonyl)-[(3-fluoro-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 156830092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).