methyl 3-chloro-5-[[3-chloro-5-[[1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carboxylate

C27H16Cl2F3N7O4 — CID 134610058

About methyl 3-chloro-5-[[3-chloro-5-[[1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carboxylate

methyl 3-chloro-5-[[3-chloro-5-[[1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carboxylate (PubChem CID 134610058) has the molecular formula C27H16Cl2F3N7O4 and a molecular weight of 630.37 g/mol. Its IUPAC name is methyl 3-chloro-5-[[3-chloro-5-[[1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 3-chloro-5-[[3-chloro-5-[[1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carboxylate
• PubChem CID: 134610058
• Molecular Formula: C27H16Cl2F3N7O4
• Molecular Weight: 630.37 g/mol
• Exact Mass: 629.06
• IUPAC Name: methyl 3-chloro-5-[[3-chloro-5-[[1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carboxylate
• SMILES: COC(=O)c1ncc(NC(=O)c2ncc(NC(=O)c3cnn(-c4cncc5ccccc45)c3C(F)(F)F)cc2Cl)cc1Cl
• InChI: InChI=1S/C27H16Cl2F3N7O4/c1-43-26(42)22-19(29)7-15(10-35-22)38-25(41)21-18(28)6-14(9-34-21)37-24(40)17-11-36-39(23(17)27(30,31)32)20-12-33-8-13-4-2-3-5-16(13)20/h2-12H,1H3,(H,37,40)(H,38,41)
• InChIKey: KXBSIFLXSBKIPQ-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 140.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.37
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-5-[[3-chloro-5-[[1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carboxylate?

The IUPAC name of methyl 3-chloro-5-[[3-chloro-5-[[1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carboxylate (CID 134610058) is methyl 3-chloro-5-[[3-chloro-5-[[1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carboxylate.

What is the SMILES notation for methyl 3-chloro-5-[[3-chloro-5-[[1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carboxylate?

The canonical SMILES for methyl 3-chloro-5-[[3-chloro-5-[[1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carboxylate is COC(=O)c1ncc(NC(=O)c2ncc(NC(=O)c3cnn(-c4cncc5ccccc45)c3C(F)(F)F)cc2Cl)cc1Cl.

What is the InChIKey of methyl 3-chloro-5-[[3-chloro-5-[[1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carboxylate?

The InChIKey is KXBSIFLXSBKIPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16Cl2F3N7O4/c1-43-26(42)22-19(29)7-15(10-35-22)38-25(41)21-18(28)6-14(9-34-21)37-24(40)17-11-36-39(23(17)27(30,31)32)20-12-33-8-13-4-2-3-5-16(13)20/h2-12H,1H3,(H,37,40)(H,38,41).

What are the key properties of methyl 3-chloro-5-[[3-chloro-5-[[1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carboxylate?

methyl 3-chloro-5-[[3-chloro-5-[[1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carboxylate has a molecular weight of 630.37 g/mol, XLogP of 5.83, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-chloro-5-[[3-chloro-5-[[1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carboxylate is sourced from PubChem (CID 134610058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).