N-[5-cyano-6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide

C26H22F3N7O2 — CID 134609919

About N-[5-cyano-6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide

N-[5-cyano-6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 134609919) has the molecular formula C26H22F3N7O2 and a molecular weight of 521.50 g/mol. Its IUPAC name is N-[5-cyano-6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[5-cyano-6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
• PubChem CID: 134609919
• Molecular Formula: C26H22F3N7O2
• Molecular Weight: 521.50 g/mol
• Exact Mass: 521.18
• IUPAC Name: N-[5-cyano-6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
• SMILES: CN1CCC(Oc2ncc(NC(=O)c3cnn(-c4cncc5ccccc45)c3C(F)(F)F)cc2C#N)CC1
• InChI: InChI=1S/C26H22F3N7O2/c1-35-8-6-19(7-9-35)38-25-17(11-30)10-18(13-32-25)34-24(37)21-14-33-36(23(21)26(27,28)29)22-15-31-12-16-4-2-3-5-20(16)22/h2-5,10,12-15,19H,6-9H2,1H3,(H,34,37)
• InChIKey: RMUURVBFPXBYHV-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 108.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.50
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[5-cyano-6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?

The IUPAC name of N-[5-cyano-6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 134609919) is N-[5-cyano-6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide.

What is the SMILES notation for N-[5-cyano-6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?

The canonical SMILES for N-[5-cyano-6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide is CN1CCC(Oc2ncc(NC(=O)c3cnn(-c4cncc5ccccc45)c3C(F)(F)F)cc2C#N)CC1.

What is the InChIKey of N-[5-cyano-6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?

The InChIKey is RMUURVBFPXBYHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N7O2/c1-35-8-6-19(7-9-35)38-25-17(11-30)10-18(13-32-25)34-24(37)21-14-33-36(23(21)26(27,28)29)22-15-31-12-16-4-2-3-5-20(16)22/h2-5,10,12-15,19H,6-9H2,1H3,(H,34,37).

What are the key properties of N-[5-cyano-6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?

N-[5-cyano-6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 521.50 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-cyano-6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 134609919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).