N-[3-(difluoromethyl)-1-iodopyrazol-4-yl]-5-[(3R)-3-(trifluoromethyl)morpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C16H13F5IN7O2 — CID 170021403

About N-[3-(difluoromethyl)-1-iodopyrazol-4-yl]-5-[(3R)-3-(trifluoromethyl)morpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-(difluoromethyl)-1-iodopyrazol-4-yl]-5-[(3R)-3-(trifluoromethyl)morpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 170021403) has the molecular formula C16H13F5IN7O2 and a molecular weight of 557.22 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-1-iodopyrazol-4-yl]-5-[(3R)-3-(trifluoromethyl)morpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-(difluoromethyl)-1-iodopyrazol-4-yl]-5-[(3R)-3-(trifluoromethyl)morpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 170021403
• Molecular Formula: C16H13F5IN7O2
• Molecular Weight: 557.22 g/mol
• Exact Mass: 557.01
• IUPAC Name: N-[3-(difluoromethyl)-1-iodopyrazol-4-yl]-5-[(3R)-3-(trifluoromethyl)morpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: O=C(Nc1cn(I)nc1C(F)F)c1cnn2ccc(N3CCOC[C@@H]3C(F)(F)F)nc12
• InChI: InChI=1S/C16H13F5IN7O2/c17-13(18)12-9(6-29(22)26-12)24-15(30)8-5-23-28-2-1-11(25-14(8)28)27-3-4-31-7-10(27)16(19,20)21/h1-2,5-6,10,13H,3-4,7H2,(H,24,30)/t10-/m1/s1
• InChIKey: CJDAUMCYRCCSEK-SNVBAGLBSA-N
• XLogP: 3.08
• TPSA: 89.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.22
LogP ≤ 5	3.08
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-[(3R)-3-(trifluoromethyl)morpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-[3-(difluoromethyl)-1-iodopyrazol-4-yl]-5-[(3R)-3-(trifluoromethyl)morpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 170021403) is N-[3-(difluoromethyl)-1-iodopyrazol-4-yl]-5-[(3R)-3-(trifluoromethyl)morpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for N-[3-(difluoromethyl)-1-iodopyrazol-4-yl]-5-[(3R)-3-(trifluoromethyl)morpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for N-[3-(difluoromethyl)-1-iodopyrazol-4-yl]-5-[(3R)-3-(trifluoromethyl)morpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C(Nc1cn(I)nc1C(F)F)c1cnn2ccc(N3CCOC[C@@H]3C(F)(F)F)nc12.

What is the InChIKey of N-[3-(difluoromethyl)-1-iodopyrazol-4-yl]-5-[(3R)-3-(trifluoromethyl)morpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is CJDAUMCYRCCSEK-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H13F5IN7O2/c17-13(18)12-9(6-29(22)26-12)24-15(30)8-5-23-28-2-1-11(25-14(8)28)27-3-4-31-7-10(27)16(19,20)21/h1-2,5-6,10,13H,3-4,7H2,(H,24,30)/t10-/m1/s1.

What are the key properties of N-[3-(difluoromethyl)-1-iodopyrazol-4-yl]-5-[(3R)-3-(trifluoromethyl)morpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

N-[3-(difluoromethyl)-1-iodopyrazol-4-yl]-5-[(3R)-3-(trifluoromethyl)morpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 557.22 g/mol, XLogP of 3.08, 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-[(3R)-3-(trifluoromethyl)morpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 170021403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).