[7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl] N-(3-morpholin-4-ylsulfonylphenyl)carbamate

C25H20F5N5O5S — CID 69289397

About [7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl] N-(3-morpholin-4-ylsulfonylphenyl)carbamate

[7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl] N-(3-morpholin-4-ylsulfonylphenyl)carbamate (PubChem CID 69289397) has the molecular formula C25H20F5N5O5S and a molecular weight of 597.52 g/mol. Its IUPAC name is [7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl] N-(3-morpholin-4-ylsulfonylphenyl)carbamate.

Molecular Properties

• Compound Name: [7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl] N-(3-morpholin-4-ylsulfonylphenyl)carbamate
• PubChem CID: 69289397
• Molecular Formula: C25H20F5N5O5S
• Molecular Weight: 597.52 g/mol
• Exact Mass: 597.11
• IUPAC Name: [7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl] N-(3-morpholin-4-ylsulfonylphenyl)carbamate
• SMILES: O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)Oc1cnn2c(C(F)F)cc(-c3ccc(C(F)(F)F)cc3)nc12
• InChI: InChI=1S/C25H20F5N5O5S/c26-22(27)20-13-19(15-4-6-16(7-5-15)25(28,29)30)33-23-21(14-31-35(20)23)40-24(36)32-17-2-1-3-18(12-17)41(37,38)34-8-10-39-11-9-34/h1-7,12-14,22H,8-11H2,(H,32,36)
• InChIKey: CMMJMBLTLGDVBA-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 115.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.52
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of [7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl] N-(3-morpholin-4-ylsulfonylphenyl)carbamate (CID 69289397) is [7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl] N-(3-morpholin-4-ylsulfonylphenyl)carbamate.

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

The canonical SMILES for [7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl] N-(3-morpholin-4-ylsulfonylphenyl)carbamate is O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)Oc1cnn2c(C(F)F)cc(-c3ccc(C(F)(F)F)cc3)nc12.

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

The InChIKey is CMMJMBLTLGDVBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F5N5O5S/c26-22(27)20-13-19(15-4-6-16(7-5-15)25(28,29)30)33-23-21(14-31-35(20)23)40-24(36)32-17-2-1-3-18(12-17)41(37,38)34-8-10-39-11-9-34/h1-7,12-14,22H,8-11H2,(H,32,36).

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

[7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl] N-(3-morpholin-4-ylsulfonylphenyl)carbamate has a molecular weight of 597.52 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl] N-(3-morpholin-4-ylsulfonylphenyl)carbamate is sourced from PubChem (CID 69289397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).