N-[4-[(2-amino-3-cyano-4-pyridinyl)oxy]-3,5-difluorophenyl]-1-pyridin-2-yl-5-(trifluoromethyl)pyrazole-4-carboxamide

C22H12F5N7O2 — CID 171816410

About N-[4-[(2-amino-3-cyano-4-pyridinyl)oxy]-3,5-difluorophenyl]-1-pyridin-2-yl-5-(trifluoromethyl)pyrazole-4-carboxamide

N-[4-[(2-amino-3-cyano-4-pyridinyl)oxy]-3,5-difluorophenyl]-1-pyridin-2-yl-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 171816410) has the molecular formula C22H12F5N7O2 and a molecular weight of 501.38 g/mol. Its IUPAC name is N-[4-[(2-amino-3-cyano-4-pyridinyl)oxy]-3,5-difluorophenyl]-1-pyridin-2-yl-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(2-amino-3-cyano-4-pyridinyl)oxy]-3,5-difluorophenyl]-1-pyridin-2-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
• PubChem CID: 171816410
• Molecular Formula: C22H12F5N7O2
• Molecular Weight: 501.38 g/mol
• Exact Mass: 501.10
• IUPAC Name: N-[4-[(2-amino-3-cyano-4-pyridinyl)oxy]-3,5-difluorophenyl]-1-pyridin-2-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
• SMILES: N#Cc1c(Oc2c(F)cc(NC(=O)c3cnn(-c4ccccn4)c3C(F)(F)F)cc2F)ccnc1N
• InChI: InChI=1S/C22H12F5N7O2/c23-14-7-11(8-15(24)18(14)36-16-4-6-31-20(29)12(16)9-28)33-21(35)13-10-32-34(19(13)22(25,26)27)17-3-1-2-5-30-17/h1-8,10H,(H2,29,31)(H,33,35)
• InChIKey: NVIFMQFBPRTBGV-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 131.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.38
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2-amino-3-cyano-4-pyridinyl)oxy]-3,5-difluorophenyl]-1-pyridin-2-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?

The IUPAC name of N-[4-[(2-amino-3-cyano-4-pyridinyl)oxy]-3,5-difluorophenyl]-1-pyridin-2-yl-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 171816410) is N-[4-[(2-amino-3-cyano-4-pyridinyl)oxy]-3,5-difluorophenyl]-1-pyridin-2-yl-5-(trifluoromethyl)pyrazole-4-carboxamide.

What is the SMILES notation for N-[4-[(2-amino-3-cyano-4-pyridinyl)oxy]-3,5-difluorophenyl]-1-pyridin-2-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?

The canonical SMILES for N-[4-[(2-amino-3-cyano-4-pyridinyl)oxy]-3,5-difluorophenyl]-1-pyridin-2-yl-5-(trifluoromethyl)pyrazole-4-carboxamide is N#Cc1c(Oc2c(F)cc(NC(=O)c3cnn(-c4ccccn4)c3C(F)(F)F)cc2F)ccnc1N.

What is the InChIKey of N-[4-[(2-amino-3-cyano-4-pyridinyl)oxy]-3,5-difluorophenyl]-1-pyridin-2-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?

The InChIKey is NVIFMQFBPRTBGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12F5N7O2/c23-14-7-11(8-15(24)18(14)36-16-4-6-31-20(29)12(16)9-28)33-21(35)13-10-32-34(19(13)22(25,26)27)17-3-1-2-5-30-17/h1-8,10H,(H2,29,31)(H,33,35).

What are the key properties of N-[4-[(2-amino-3-cyano-4-pyridinyl)oxy]-3,5-difluorophenyl]-1-pyridin-2-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?

N-[4-[(2-amino-3-cyano-4-pyridinyl)oxy]-3,5-difluorophenyl]-1-pyridin-2-yl-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 501.38 g/mol, XLogP of 4.46, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(2-amino-3-cyano-4-pyridinyl)oxy]-3,5-difluorophenyl]-1-pyridin-2-yl-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 171816410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).