N-[1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethyl]-8-methoxy-7-(1-methylsulfonylpiperidin-4-yl)pyrazolo[1,5-a]quinazolin-5-amine

C28H31F2N5O3S — CID 174222464

About N-[1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethyl]-8-methoxy-7-(1-methylsulfonylpiperidin-4-yl)pyrazolo[1,5-a]quinazolin-5-amine

N-[1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethyl]-8-methoxy-7-(1-methylsulfonylpiperidin-4-yl)pyrazolo[1,5-a]quinazolin-5-amine (PubChem CID 174222464) has the molecular formula C28H31F2N5O3S and a molecular weight of 555.65 g/mol. Its IUPAC name is N-[1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethyl]-8-methoxy-7-(1-methylsulfonylpiperidin-4-yl)pyrazolo[1,5-a]quinazolin-5-amine.

Molecular Properties

• Compound Name: N-[1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethyl]-8-methoxy-7-(1-methylsulfonylpiperidin-4-yl)pyrazolo[1,5-a]quinazolin-5-amine
• PubChem CID: 174222464
• Molecular Formula: C28H31F2N5O3S
• Molecular Weight: 555.65 g/mol
• Exact Mass: 555.21
• IUPAC Name: N-[1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethyl]-8-methoxy-7-(1-methylsulfonylpiperidin-4-yl)pyrazolo[1,5-a]quinazolin-5-amine
• SMILES: COc1cc2c(cc1C1CCN(S(C)(=O)=O)CC1)c(NC(C)c1cccc3c1CCC3(F)F)nc1ccnn12
• InChI: InChI=1S/C28H31F2N5O3S/c1-17(19-5-4-6-23-20(19)7-11-28(23,29)30)32-27-22-15-21(18-9-13-34(14-10-18)39(3,36)37)25(38-2)16-24(22)35-26(33-27)8-12-31-35/h4-6,8,12,15-18H,7,9-11,13-14H2,1-3H3,(H,32,33)
• InChIKey: WPCMLBSGRUNCFU-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 88.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.65
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethyl]-8-methoxy-7-(1-methylsulfonylpiperidin-4-yl)pyrazolo[1,5-a]quinazolin-5-amine?

The IUPAC name of N-[1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethyl]-8-methoxy-7-(1-methylsulfonylpiperidin-4-yl)pyrazolo[1,5-a]quinazolin-5-amine (CID 174222464) is N-[1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethyl]-8-methoxy-7-(1-methylsulfonylpiperidin-4-yl)pyrazolo[1,5-a]quinazolin-5-amine.

What is the SMILES notation for N-[1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethyl]-8-methoxy-7-(1-methylsulfonylpiperidin-4-yl)pyrazolo[1,5-a]quinazolin-5-amine?

The canonical SMILES for N-[1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethyl]-8-methoxy-7-(1-methylsulfonylpiperidin-4-yl)pyrazolo[1,5-a]quinazolin-5-amine is COc1cc2c(cc1C1CCN(S(C)(=O)=O)CC1)c(NC(C)c1cccc3c1CCC3(F)F)nc1ccnn12.

What is the InChIKey of N-[1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethyl]-8-methoxy-7-(1-methylsulfonylpiperidin-4-yl)pyrazolo[1,5-a]quinazolin-5-amine?

The InChIKey is WPCMLBSGRUNCFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F2N5O3S/c1-17(19-5-4-6-23-20(19)7-11-28(23,29)30)32-27-22-15-21(18-9-13-34(14-10-18)39(3,36)37)25(38-2)16-24(22)35-26(33-27)8-12-31-35/h4-6,8,12,15-18H,7,9-11,13-14H2,1-3H3,(H,32,33).

What are the key properties of N-[1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethyl]-8-methoxy-7-(1-methylsulfonylpiperidin-4-yl)pyrazolo[1,5-a]quinazolin-5-amine?

N-[1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethyl]-8-methoxy-7-(1-methylsulfonylpiperidin-4-yl)pyrazolo[1,5-a]quinazolin-5-amine has a molecular weight of 555.65 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethyl]-8-methoxy-7-(1-methylsulfonylpiperidin-4-yl)pyrazolo[1,5-a]quinazolin-5-amine is sourced from PubChem (CID 174222464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).