N-[3-[3-(5-morpholin-4-ylpent-1-ynyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide

C29H26F3N5O2 — CID 46879877

About N-[3-[3-(5-morpholin-4-ylpent-1-ynyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide

N-[3-[3-(5-morpholin-4-ylpent-1-ynyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 46879877) has the molecular formula C29H26F3N5O2 and a molecular weight of 533.55 g/mol. Its IUPAC name is N-[3-[3-(5-morpholin-4-ylpent-1-ynyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[3-[3-(5-morpholin-4-ylpent-1-ynyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 46879877
• Molecular Formula: C29H26F3N5O2
• Molecular Weight: 533.55 g/mol
• Exact Mass: 533.20
• IUPAC Name: N-[3-[3-(5-morpholin-4-ylpent-1-ynyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide
• SMILES: O=C(Nc1cccc(-c2ccnc3c(C#CCCCN4CCOCC4)cnn23)c1)c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C29H26F3N5O2/c30-29(31,32)24-9-4-8-22(18-24)28(38)35-25-10-5-7-21(19-25)26-11-12-33-27-23(20-34-37(26)27)6-2-1-3-13-36-14-16-39-17-15-36/h4-5,7-12,18-20H,1,3,13-17H2,(H,35,38)
• InChIKey: SOWMPGHFKGHWIR-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 71.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.55
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(5-morpholin-4-ylpent-1-ynyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[3-[3-(5-morpholin-4-ylpent-1-ynyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide (CID 46879877) is N-[3-[3-(5-morpholin-4-ylpent-1-ynyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[3-[3-(5-morpholin-4-ylpent-1-ynyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[3-[3-(5-morpholin-4-ylpent-1-ynyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide is O=C(Nc1cccc(-c2ccnc3c(C#CCCCN4CCOCC4)cnn23)c1)c1cccc(C(F)(F)F)c1.

What is the InChIKey of N-[3-[3-(5-morpholin-4-ylpent-1-ynyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide?

The InChIKey is SOWMPGHFKGHWIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N5O2/c30-29(31,32)24-9-4-8-22(18-24)28(38)35-25-10-5-7-21(19-25)26-11-12-33-27-23(20-34-37(26)27)6-2-1-3-13-36-14-16-39-17-15-36/h4-5,7-12,18-20H,1,3,13-17H2,(H,35,38).

What are the key properties of N-[3-[3-(5-morpholin-4-ylpent-1-ynyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide?

N-[3-[3-(5-morpholin-4-ylpent-1-ynyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 533.55 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-(5-morpholin-4-ylpent-1-ynyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 46879877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).