5-amino-1-(1-ethyl-3,3-difluoropiperidin-4-yl)-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide

C26H29F3N6O3 — CID 129269657

About 5-amino-1-(1-ethyl-3,3-difluoropiperidin-4-yl)-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide

5-amino-1-(1-ethyl-3,3-difluoropiperidin-4-yl)-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide (PubChem CID 129269657) has the molecular formula C26H29F3N6O3 and a molecular weight of 530.55 g/mol. Its IUPAC name is 5-amino-1-(1-ethyl-3,3-difluoropiperidin-4-yl)-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 5-amino-1-(1-ethyl-3,3-difluoropiperidin-4-yl)-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide
• PubChem CID: 129269657
• Molecular Formula: C26H29F3N6O3
• Molecular Weight: 530.55 g/mol
• Exact Mass: 530.23
• IUPAC Name: 5-amino-1-(1-ethyl-3,3-difluoropiperidin-4-yl)-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide
• SMILES: CCN1CCC(n2nc(-c3ccc(CNC(=O)c4cc(F)ccc4OC)cc3)c(C(N)=O)c2N)C(F)(F)C1
• InChI: InChI=1S/C26H29F3N6O3/c1-3-34-11-10-20(26(28,29)14-34)35-23(30)21(24(31)36)22(33-35)16-6-4-15(5-7-16)13-32-25(37)18-12-17(27)8-9-19(18)38-2/h4-9,12,20H,3,10-11,13-14,30H2,1-2H3,(H2,31,36)(H,32,37)
• InChIKey: XQPHEZVBTADRLP-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 128.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.55
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(1-ethyl-3,3-difluoropiperidin-4-yl)-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide?

The IUPAC name of 5-amino-1-(1-ethyl-3,3-difluoropiperidin-4-yl)-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide (CID 129269657) is 5-amino-1-(1-ethyl-3,3-difluoropiperidin-4-yl)-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide.

What is the SMILES notation for 5-amino-1-(1-ethyl-3,3-difluoropiperidin-4-yl)-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide?

The canonical SMILES for 5-amino-1-(1-ethyl-3,3-difluoropiperidin-4-yl)-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide is CCN1CCC(n2nc(-c3ccc(CNC(=O)c4cc(F)ccc4OC)cc3)c(C(N)=O)c2N)C(F)(F)C1.

What is the InChIKey of 5-amino-1-(1-ethyl-3,3-difluoropiperidin-4-yl)-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide?

The InChIKey is XQPHEZVBTADRLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N6O3/c1-3-34-11-10-20(26(28,29)14-34)35-23(30)21(24(31)36)22(33-35)16-6-4-15(5-7-16)13-32-25(37)18-12-17(27)8-9-19(18)38-2/h4-9,12,20H,3,10-11,13-14,30H2,1-2H3,(H2,31,36)(H,32,37).

What are the key properties of 5-amino-1-(1-ethyl-3,3-difluoropiperidin-4-yl)-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide?

5-amino-1-(1-ethyl-3,3-difluoropiperidin-4-yl)-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide has a molecular weight of 530.55 g/mol, XLogP of 3.21, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-1-(1-ethyl-3,3-difluoropiperidin-4-yl)-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide is sourced from PubChem (CID 129269657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).