5-amino-1-[1-[1-(azetidin-3-ylmethyl)piperidin-4-yl]piperidin-4-yl]-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide

C33H43FN8O3 — CID 162719649

About 5-amino-1-[1-[1-(azetidin-3-ylmethyl)piperidin-4-yl]piperidin-4-yl]-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide

5-amino-1-[1-[1-(azetidin-3-ylmethyl)piperidin-4-yl]piperidin-4-yl]-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide (PubChem CID 162719649) has the molecular formula C33H43FN8O3 and a molecular weight of 618.76 g/mol. Its IUPAC name is 5-amino-1-[1-[1-(azetidin-3-ylmethyl)piperidin-4-yl]piperidin-4-yl]-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 5-amino-1-[1-[1-(azetidin-3-ylmethyl)piperidin-4-yl]piperidin-4-yl]-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide
• PubChem CID: 162719649
• Molecular Formula: C33H43FN8O3
• Molecular Weight: 618.76 g/mol
• Exact Mass: 618.34
• IUPAC Name: 5-amino-1-[1-[1-(azetidin-3-ylmethyl)piperidin-4-yl]piperidin-4-yl]-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide
• SMILES: COc1ccc(F)cc1C(=O)NCc1ccc(-c2nn(C3CCN(C4CCN(CC5CNC5)CC4)CC3)c(N)c2C(N)=O)cc1
• InChI: InChI=1S/C33H43FN8O3/c1-45-28-7-6-24(34)16-27(28)33(44)38-19-21-2-4-23(5-3-21)30-29(32(36)43)31(35)42(39-30)26-10-14-41(15-11-26)25-8-12-40(13-9-25)20-22-17-37-18-22/h2-7,16,22,25-26,37H,8-15,17-20,35H2,1H3,(H2,36,43)(H,38,44)
• InChIKey: XDRSKYLAMJXYHS-UHFFFAOYSA-N
• XLogP: 2.63
• TPSA: 143.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.76
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 5-amino-1-[1-[1-(azetidin-3-ylmethyl)piperidin-4-yl]piperidin-4-yl]-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide (CID 162719649) is 5-amino-1-[1-[1-(azetidin-3-ylmethyl)piperidin-4-yl]piperidin-4-yl]-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide.

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

The canonical SMILES for 5-amino-1-[1-[1-(azetidin-3-ylmethyl)piperidin-4-yl]piperidin-4-yl]-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide is COc1ccc(F)cc1C(=O)NCc1ccc(-c2nn(C3CCN(C4CCN(CC5CNC5)CC4)CC3)c(N)c2C(N)=O)cc1.

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

The InChIKey is XDRSKYLAMJXYHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43FN8O3/c1-45-28-7-6-24(34)16-27(28)33(44)38-19-21-2-4-23(5-3-21)30-29(32(36)43)31(35)42(39-30)26-10-14-41(15-11-26)25-8-12-40(13-9-25)20-22-17-37-18-22/h2-7,16,22,25-26,37H,8-15,17-20,35H2,1H3,(H2,36,43)(H,38,44).

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

5-amino-1-[1-[1-(azetidin-3-ylmethyl)piperidin-4-yl]piperidin-4-yl]-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide has a molecular weight of 618.76 g/mol, XLogP of 2.63, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-1-[1-[1-(azetidin-3-ylmethyl)piperidin-4-yl]piperidin-4-yl]-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide is sourced from PubChem (CID 162719649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).