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

C31H25F3N8O — CID 46883722

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

N-[3-[2-[2-[3-(1H-imidazol-2-yl)propylamino]-4-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 46883722) has the molecular formula C31H25F3N8O and a molecular weight of 582.59 g/mol. Its IUPAC name is N-[3-[2-[2-[3-(1H-imidazol-2-yl)propylamino]-4-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[3-[2-[2-[3-(1H-imidazol-2-yl)propylamino]-4-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 46883722
• Molecular Formula: C31H25F3N8O
• Molecular Weight: 582.59 g/mol
• Exact Mass: 582.21
• IUPAC Name: N-[3-[2-[2-[3-(1H-imidazol-2-yl)propylamino]-4-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide
• SMILES: O=C(Nc1cccc(-c2ccnc3cc(-c4ccnc(NCCCc5ncc[nH]5)c4)nn23)c1)c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C31H25F3N8O/c32-31(33,34)23-6-1-5-22(16-23)30(43)40-24-7-2-4-21(17-24)26-10-13-39-29-19-25(41-42(26)29)20-9-12-36-28(18-20)35-11-3-8-27-37-14-15-38-27/h1-2,4-7,9-10,12-19H,3,8,11H2,(H,35,36)(H,37,38)(H,40,43)
• InChIKey: UVOURMTZWAHXDG-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 112.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.59
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[3-[2-[2-[3-(1H-imidazol-2-yl)propylamino]-4-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide (CID 46883722) is N-[3-[2-[2-[3-(1H-imidazol-2-yl)propylamino]-4-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide.

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

The canonical SMILES for N-[3-[2-[2-[3-(1H-imidazol-2-yl)propylamino]-4-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide is O=C(Nc1cccc(-c2ccnc3cc(-c4ccnc(NCCCc5ncc[nH]5)c4)nn23)c1)c1cccc(C(F)(F)F)c1.

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

The InChIKey is UVOURMTZWAHXDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25F3N8O/c32-31(33,34)23-6-1-5-22(16-23)30(43)40-24-7-2-4-21(17-24)26-10-13-39-29-19-25(41-42(26)29)20-9-12-36-28(18-20)35-11-3-8-27-37-14-15-38-27/h1-2,4-7,9-10,12-19H,3,8,11H2,(H,35,36)(H,37,38)(H,40,43).

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

N-[3-[2-[2-[3-(1H-imidazol-2-yl)propylamino]-4-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 582.59 g/mol, XLogP of 6.50, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[2-[3-(1H-imidazol-2-yl)propylamino]-4-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 46883722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).