[5-[[[1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-5-cyanopyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamic acid

C24H19ClFN7O3 — CID 135354602

About [5-[[[1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-5-cyanopyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamic acid

[5-[[[1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-5-cyanopyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamic acid (PubChem CID 135354602) has the molecular formula C24H19ClFN7O3 and a molecular weight of 507.91 g/mol. Its IUPAC name is [5-[[[1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-5-cyanopyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamic acid.

Molecular Properties

• Compound Name: [5-[[[1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-5-cyanopyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamic acid
• PubChem CID: 135354602
• Molecular Formula: C24H19ClFN7O3
• Molecular Weight: 507.91 g/mol
• Exact Mass: 507.12
• IUPAC Name: [5-[[[1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-5-cyanopyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamic acid
• SMILES: Cc1cc(NC(=O)O)nc(C)c1CNC(=O)c1cnn(Cc2cc(F)c3ncc(Cl)cc3c2)c1C#N
• InChI: InChI=1S/C24H19ClFN7O3/c1-12-3-21(32-24(35)36)31-13(2)17(12)9-29-23(34)18-10-30-33(20(18)7-27)11-14-4-15-6-16(25)8-28-22(15)19(26)5-14/h3-6,8,10H,9,11H2,1-2H3,(H,29,34)(H,31,32)(H,35,36)
• InChIKey: GQHRTJJSFUVRAM-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 145.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.91
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [5-[[[1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-5-cyanopyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamic acid?

The IUPAC name of [5-[[[1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-5-cyanopyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamic acid (CID 135354602) is [5-[[[1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-5-cyanopyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamic acid.

What is the SMILES notation for [5-[[[1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-5-cyanopyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamic acid?

The canonical SMILES for [5-[[[1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-5-cyanopyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamic acid is Cc1cc(NC(=O)O)nc(C)c1CNC(=O)c1cnn(Cc2cc(F)c3ncc(Cl)cc3c2)c1C#N.

What is the InChIKey of [5-[[[1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-5-cyanopyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamic acid?

The InChIKey is GQHRTJJSFUVRAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClFN7O3/c1-12-3-21(32-24(35)36)31-13(2)17(12)9-29-23(34)18-10-30-33(20(18)7-27)11-14-4-15-6-16(25)8-28-22(15)19(26)5-14/h3-6,8,10H,9,11H2,1-2H3,(H,29,34)(H,31,32)(H,35,36).

What are the key properties of [5-[[[1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-5-cyanopyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamic acid?

[5-[[[1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-5-cyanopyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamic acid has a molecular weight of 507.91 g/mol, XLogP of 4.18, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[[1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-5-cyanopyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamic acid is sourced from PubChem (CID 135354602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).