2-[(1R)-1-amino-2-[3-(trifluoromethyl)phenyl]ethyl]-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one;bis(2,2,2-trifluoroacetic acid)

C24H18F9N5O5 — CID 136962194

About 2-[(1R)-1-amino-2-[3-(trifluoromethyl)phenyl]ethyl]-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one;bis(2,2,2-trifluoroacetic acid)

2-[(1R)-1-amino-2-[3-(trifluoromethyl)phenyl]ethyl]-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 136962194) has the molecular formula C24H18F9N5O5 and a molecular weight of 627.42 g/mol. Its IUPAC name is 2-[(1R)-1-amino-2-[3-(trifluoromethyl)phenyl]ethyl]-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-[(1R)-1-amino-2-[3-(trifluoromethyl)phenyl]ethyl]-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 136962194
• Molecular Formula: C24H18F9N5O5
• Molecular Weight: 627.42 g/mol
• Exact Mass: 627.12
• IUPAC Name: 2-[(1R)-1-amino-2-[3-(trifluoromethyl)phenyl]ethyl]-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one;bis(2,2,2-trifluoroacetic acid)
• SMILES: N[C@H](Cc1cccc(C(F)(F)F)c1)c1nc2ccc(-c3cn[nH]c3)cc2c(=O)[nH]1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H16F3N5O.2C2HF3O2/c21-20(22,23)14-3-1-2-11(6-14)7-16(24)18-27-17-5-4-12(13-9-25-26-10-13)8-15(17)19(29)28-18;2*3-2(4,5)1(6)7/h1-6,8-10,16H,7,24H2,(H,25,26)(H,27,28,29);2*(H,6,7)/t16-;;/m1../s1
• InChIKey: ZQIDGNIQIPNKOO-GGMCWBHBSA-N
• XLogP: 4.84
• TPSA: 175.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.42
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-amino-2-[3-(trifluoromethyl)phenyl]ethyl]-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-[(1R)-1-amino-2-[3-(trifluoromethyl)phenyl]ethyl]-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one;bis(2,2,2-trifluoroacetic acid) (CID 136962194) is 2-[(1R)-1-amino-2-[3-(trifluoromethyl)phenyl]ethyl]-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 2-[(1R)-1-amino-2-[3-(trifluoromethyl)phenyl]ethyl]-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-[(1R)-1-amino-2-[3-(trifluoromethyl)phenyl]ethyl]-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one;bis(2,2,2-trifluoroacetic acid) is N[C@H](Cc1cccc(C(F)(F)F)c1)c1nc2ccc(-c3cn[nH]c3)cc2c(=O)[nH]1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[(1R)-1-amino-2-[3-(trifluoromethyl)phenyl]ethyl]-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is ZQIDGNIQIPNKOO-GGMCWBHBSA-N. The full InChI is InChI=1S/C20H16F3N5O.2C2HF3O2/c21-20(22,23)14-3-1-2-11(6-14)7-16(24)18-27-17-5-4-12(13-9-25-26-10-13)8-15(17)19(29)28-18;2*3-2(4,5)1(6)7/h1-6,8-10,16H,7,24H2,(H,25,26)(H,27,28,29);2*(H,6,7)/t16-;;/m1../s1.

What are the key properties of 2-[(1R)-1-amino-2-[3-(trifluoromethyl)phenyl]ethyl]-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one;bis(2,2,2-trifluoroacetic acid)?

2-[(1R)-1-amino-2-[3-(trifluoromethyl)phenyl]ethyl]-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 627.42 g/mol, XLogP of 4.84, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R)-1-amino-2-[3-(trifluoromethyl)phenyl]ethyl]-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 136962194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).