3-(2,2-difluoroethyl)-2-[1-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)pyrrolidin-2-yl]quinazolin-4-one

C22H25F2N5O — CID 126950318

About 3-(2,2-difluoroethyl)-2-[1-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)pyrrolidin-2-yl]quinazolin-4-one

3-(2,2-difluoroethyl)-2-[1-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)pyrrolidin-2-yl]quinazolin-4-one (PubChem CID 126950318) has the molecular formula C22H25F2N5O and a molecular weight of 413.47 g/mol. Its IUPAC name is 3-(2,2-difluoroethyl)-2-[1-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)pyrrolidin-2-yl]quinazolin-4-one.

Molecular Properties

• Compound Name: 3-(2,2-difluoroethyl)-2-[1-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)pyrrolidin-2-yl]quinazolin-4-one
• PubChem CID: 126950318
• Molecular Formula: C22H25F2N5O
• Molecular Weight: 413.47 g/mol
• Exact Mass: 413.20
• IUPAC Name: 3-(2,2-difluoroethyl)-2-[1-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)pyrrolidin-2-yl]quinazolin-4-one
• SMILES: O=c1c2ccccc2nc(C2CCCN2Cc2n[nH]c3c2CCCC3)n1CC(F)F
• InChI: InChI=1S/C22H25F2N5O/c23-20(24)13-29-21(25-16-8-3-2-7-15(16)22(29)30)19-10-5-11-28(19)12-18-14-6-1-4-9-17(14)26-27-18/h2-3,7-8,19-20H,1,4-6,9-13H2,(H,26,27)
• InChIKey: PPZCQNFSUOUPNG-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 66.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.47
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethyl)-2-[1-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)pyrrolidin-2-yl]quinazolin-4-one?

The IUPAC name of 3-(2,2-difluoroethyl)-2-[1-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)pyrrolidin-2-yl]quinazolin-4-one (CID 126950318) is 3-(2,2-difluoroethyl)-2-[1-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)pyrrolidin-2-yl]quinazolin-4-one.

What is the SMILES notation for 3-(2,2-difluoroethyl)-2-[1-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)pyrrolidin-2-yl]quinazolin-4-one?

The canonical SMILES for 3-(2,2-difluoroethyl)-2-[1-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)pyrrolidin-2-yl]quinazolin-4-one is O=c1c2ccccc2nc(C2CCCN2Cc2n[nH]c3c2CCCC3)n1CC(F)F.

What is the InChIKey of 3-(2,2-difluoroethyl)-2-[1-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)pyrrolidin-2-yl]quinazolin-4-one?

The InChIKey is PPZCQNFSUOUPNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N5O/c23-20(24)13-29-21(25-16-8-3-2-7-15(16)22(29)30)19-10-5-11-28(19)12-18-14-6-1-4-9-17(14)26-27-18/h2-3,7-8,19-20H,1,4-6,9-13H2,(H,26,27).

What are the key properties of 3-(2,2-difluoroethyl)-2-[1-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)pyrrolidin-2-yl]quinazolin-4-one?

3-(2,2-difluoroethyl)-2-[1-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)pyrrolidin-2-yl]quinazolin-4-one has a molecular weight of 413.47 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,2-difluoroethyl)-2-[1-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)pyrrolidin-2-yl]quinazolin-4-one is sourced from PubChem (CID 126950318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).