N-[3-(difluoromethyl)-1-iodopyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C16H14F2IN7O2 — CID 174251477

About N-[3-(difluoromethyl)-1-iodopyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-(difluoromethyl)-1-iodopyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 174251477) has the molecular formula C16H14F2IN7O2 and a molecular weight of 501.24 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-1-iodopyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-(difluoromethyl)-1-iodopyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 174251477
• Molecular Formula: C16H14F2IN7O2
• Molecular Weight: 501.24 g/mol
• Exact Mass: 501.02
• IUPAC Name: N-[3-(difluoromethyl)-1-iodopyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: O=C(Nc1cn(I)nc1C(F)F)c1cnn2ccc(N3C[C@H]4C[C@@H]3CO4)nc12
• InChI: InChI=1S/C16H14F2IN7O2/c17-14(18)13-11(6-26(19)23-13)21-16(27)10-4-20-25-2-1-12(22-15(10)25)24-5-9-3-8(24)7-28-9/h1-2,4,6,8-9,14H,3,5,7H2,(H,21,27)/t8-,9-/m1/s1
• InChIKey: ZASLVLAKVYLOPY-RKDXNWHRSA-N
• XLogP: 2.29
• TPSA: 89.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.24
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(difluoromethyl)-1-iodopyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-[3-(difluoromethyl)-1-iodopyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 174251477) is N-[3-(difluoromethyl)-1-iodopyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for N-[3-(difluoromethyl)-1-iodopyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for N-[3-(difluoromethyl)-1-iodopyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C(Nc1cn(I)nc1C(F)F)c1cnn2ccc(N3C[C@H]4C[C@@H]3CO4)nc12.

What is the InChIKey of N-[3-(difluoromethyl)-1-iodopyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is ZASLVLAKVYLOPY-RKDXNWHRSA-N. The full InChI is InChI=1S/C16H14F2IN7O2/c17-14(18)13-11(6-26(19)23-13)21-16(27)10-4-20-25-2-1-12(22-15(10)25)24-5-9-3-8(24)7-28-9/h1-2,4,6,8-9,14H,3,5,7H2,(H,21,27)/t8-,9-/m1/s1.

What are the key properties of N-[3-(difluoromethyl)-1-iodopyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

N-[3-(difluoromethyl)-1-iodopyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 501.24 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(difluoromethyl)-1-iodopyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 174251477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).