N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-4-methoxy-1-phenylpyrazole-3-carboxamide

C29H25F2N5O3 — CID 150840441

About N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-4-methoxy-1-phenylpyrazole-3-carboxamide

N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-4-methoxy-1-phenylpyrazole-3-carboxamide (PubChem CID 150840441) has the molecular formula C29H25F2N5O3 and a molecular weight of 529.55 g/mol. Its IUPAC name is N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-4-methoxy-1-phenylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-4-methoxy-1-phenylpyrazole-3-carboxamide
• PubChem CID: 150840441
• Molecular Formula: C29H25F2N5O3
• Molecular Weight: 529.55 g/mol
• Exact Mass: 529.19
• IUPAC Name: N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-4-methoxy-1-phenylpyrazole-3-carboxamide
• SMILES: COc1cn(-c2ccccc2)nc1C(=O)Nc1cc(C#N)ccc1N1CCC(Oc2ccc(F)cc2F)CC1
• InChI: InChI=1S/C29H25F2N5O3/c1-38-27-18-36(21-5-3-2-4-6-21)34-28(27)29(37)33-24-15-19(17-32)7-9-25(24)35-13-11-22(12-14-35)39-26-10-8-20(30)16-23(26)31/h2-10,15-16,18,22H,11-14H2,1H3,(H,33,37)
• InChIKey: KNWGXUWHIZRAMG-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 92.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.55
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-4-methoxy-1-phenylpyrazole-3-carboxamide?

The IUPAC name of N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-4-methoxy-1-phenylpyrazole-3-carboxamide (CID 150840441) is N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-4-methoxy-1-phenylpyrazole-3-carboxamide.

What is the SMILES notation for N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-4-methoxy-1-phenylpyrazole-3-carboxamide?

The canonical SMILES for N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-4-methoxy-1-phenylpyrazole-3-carboxamide is COc1cn(-c2ccccc2)nc1C(=O)Nc1cc(C#N)ccc1N1CCC(Oc2ccc(F)cc2F)CC1.

What is the InChIKey of N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-4-methoxy-1-phenylpyrazole-3-carboxamide?

The InChIKey is KNWGXUWHIZRAMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F2N5O3/c1-38-27-18-36(21-5-3-2-4-6-21)34-28(27)29(37)33-24-15-19(17-32)7-9-25(24)35-13-11-22(12-14-35)39-26-10-8-20(30)16-23(26)31/h2-10,15-16,18,22H,11-14H2,1H3,(H,33,37).

What are the key properties of N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-4-methoxy-1-phenylpyrazole-3-carboxamide?

N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-4-methoxy-1-phenylpyrazole-3-carboxamide has a molecular weight of 529.55 g/mol, XLogP of 5.33, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-4-methoxy-1-phenylpyrazole-3-carboxamide is sourced from PubChem (CID 150840441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).