N-[3-[2-[2-[2-(4-hydroxypiperidin-1-yl)ethylamino]-4-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide

C32H30F3N7O2 — CID 46883723

About N-[3-[2-[2-[2-(4-hydroxypiperidin-1-yl)ethylamino]-4-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide

N-[3-[2-[2-[2-(4-hydroxypiperidin-1-yl)ethylamino]-4-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 46883723) has the molecular formula C32H30F3N7O2 and a molecular weight of 601.63 g/mol. Its IUPAC name is N-[3-[2-[2-[2-(4-hydroxypiperidin-1-yl)ethylamino]-4-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[3-[2-[2-[2-(4-hydroxypiperidin-1-yl)ethylamino]-4-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 46883723
• Molecular Formula: C32H30F3N7O2
• Molecular Weight: 601.63 g/mol
• Exact Mass: 601.24
• IUPAC Name: N-[3-[2-[2-[2-(4-hydroxypiperidin-1-yl)ethylamino]-4-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide
• SMILES: O=C(Nc1cccc(-c2ccnc3cc(-c4ccnc(NCCN5CCC(O)CC5)c4)nn23)c1)c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C32H30F3N7O2/c33-32(34,35)24-5-1-4-23(17-24)31(44)39-25-6-2-3-22(18-25)28-8-12-38-30-20-27(40-42(28)30)21-7-11-36-29(19-21)37-13-16-41-14-9-26(43)10-15-41/h1-8,11-12,17-20,26,43H,9-10,13-16H2,(H,36,37)(H,39,44)
• InChIKey: VTMCXPIYMFDLKI-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 107.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.63
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[2-[2-(4-hydroxypiperidin-1-yl)ethylamino]-4-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[3-[2-[2-[2-(4-hydroxypiperidin-1-yl)ethylamino]-4-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide (CID 46883723) is N-[3-[2-[2-[2-(4-hydroxypiperidin-1-yl)ethylamino]-4-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[3-[2-[2-[2-(4-hydroxypiperidin-1-yl)ethylamino]-4-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[3-[2-[2-[2-(4-hydroxypiperidin-1-yl)ethylamino]-4-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide is O=C(Nc1cccc(-c2ccnc3cc(-c4ccnc(NCCN5CCC(O)CC5)c4)nn23)c1)c1cccc(C(F)(F)F)c1.

What is the InChIKey of N-[3-[2-[2-[2-(4-hydroxypiperidin-1-yl)ethylamino]-4-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide?

The InChIKey is VTMCXPIYMFDLKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F3N7O2/c33-32(34,35)24-5-1-4-23(17-24)31(44)39-25-6-2-3-22(18-25)28-8-12-38-30-20-27(40-42(28)30)21-7-11-36-29(19-21)37-13-16-41-14-9-26(43)10-15-41/h1-8,11-12,17-20,26,43H,9-10,13-16H2,(H,36,37)(H,39,44).

What are the key properties of N-[3-[2-[2-[2-(4-hydroxypiperidin-1-yl)ethylamino]-4-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide?

N-[3-[2-[2-[2-(4-hydroxypiperidin-1-yl)ethylamino]-4-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 601.63 g/mol, XLogP of 5.60, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[2-[2-(4-hydroxypiperidin-1-yl)ethylamino]-4-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 46883723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).