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

C24H19ClFN7O3 — CID 135354530

IUPAC[5-[[[1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamic acid
SMILESCc1cc(NC(=O)O)nc(C)c1CNC(=O)c1cn(Cc2cc(F)c3ncc(Cl)cc3c2)nc1C#N
InChIInChI=1S/C24H19ClFN7O3/c1-12-3-21(31-24(35)36)30-13(2)17(12)9-29-23(34)18-11-33(32-20(18)7-27)10-14-4-15-6-16(25)8-28-22(15)19(26)5-14/h3-6,8,11H,9-10H2,1-2H3,(H,29,34)(H,30,31)(H,35,36)
InChIKeyZKDWZCKQJLTWLO-UHFFFAOYSA-N
MW507.91 g/mol
LogP4.18
Rot. Bonds6

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

[5-[[[1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamic acid (PubChem CID 135354530) 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]-3-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]-3-cyanopyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamic acid
PubChem CID135354530
Molecular FormulaC24H19ClFN7O3
Molecular Weight507.91 g/mol
Exact Mass507.12
IUPAC Name[5-[[[1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamic acid
SMILESCc1cc(NC(=O)O)nc(C)c1CNC(=O)c1cn(Cc2cc(F)c3ncc(Cl)cc3c2)nc1C#N
InChIInChI=1S/C24H19ClFN7O3/c1-12-3-21(31-24(35)36)30-13(2)17(12)9-29-23(34)18-11-33(32-20(18)7-27)10-14-4-15-6-16(25)8-28-22(15)19(26)5-14/h3-6,8,11H,9-10H2,1-2H3,(H,29,34)(H,30,31)(H,35,36)
InChIKeyZKDWZCKQJLTWLO-UHFFFAOYSA-N
XLogP4.18
TPSA145.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.91
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Related Compounds

1-(3-chloro-2-fluorophenyl)-5-methyl-N-quinolin-2-ylpyrazole-4-carboxamide
CID 137375563
tert-Butyl 5-((1-((3-chloroquinolin-6-yl)methyl)-1H-pyrazole-4-carboxamido)methyl)-4,6-dimethylpyridin-2-ylcarbamate
CID 58081248
US11673893, Example 65
CID 156136556
N-((6-amino-2,4-dimethylpyridin-3-yl)methyl)-1-((7-chloroquinolin-2-yl)methyl)-1H-pyrazole-4-carboxamide
CID 58081168
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(2-methylquinolin-6-yl)methyl]pyrazole-4-carboxamide
CID 58081204
N-((6-amino-2-methylpyridin-3-yl)methyl)-1-((2-methylquinolin-6-yl)methyl)-1H-pyrazole-4-carboxamide
CID 66723582
US10301284, Example 15
CID 134177981
US10301284, Example 54
CID 134178037
US10301284, Example 56
CID 134178288
US10301284, Example 22
CID 134178489
US10301284, Example 52
CID 134178556
US10301284, Example 73
CID 134178580

Frequently Asked Questions

What is the IUPAC name of [5-[[[1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-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]-3-cyanopyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamic acid (CID 135354530) is [5-[[[1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-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]-3-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]-3-cyanopyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamic acid is Cc1cc(NC(=O)O)nc(C)c1CNC(=O)c1cn(Cc2cc(F)c3ncc(Cl)cc3c2)nc1C#N.
What is the InChIKey of [5-[[[1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamic acid?
The InChIKey is ZKDWZCKQJLTWLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClFN7O3/c1-12-3-21(31-24(35)36)30-13(2)17(12)9-29-23(34)18-11-33(32-20(18)7-27)10-14-4-15-6-16(25)8-28-22(15)19(26)5-14/h3-6,8,11H,9-10H2,1-2H3,(H,29,34)(H,30,31)(H,35,36).
What are the key properties of [5-[[[1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamic acid?
[5-[[[1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-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]-3-cyanopyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamic acid is sourced from PubChem (CID 135354530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).