2-[(2S)-1-prop-2-enoyl-4-[5-[6-(trifluoromethyl)-1H-indazol-4-yl]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-2-yl]acetonitrile

C28H24F3N7O2 — CID 171582351

About 2-[(2S)-1-prop-2-enoyl-4-[5-[6-(trifluoromethyl)-1H-indazol-4-yl]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-2-yl]acetonitrile

2-[(2S)-1-prop-2-enoyl-4-[5-[6-(trifluoromethyl)-1H-indazol-4-yl]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-2-yl]acetonitrile (PubChem CID 171582351) has the molecular formula C28H24F3N7O2 and a molecular weight of 547.54 g/mol. Its IUPAC name is 2-[(2S)-1-prop-2-enoyl-4-[5-[6-(trifluoromethyl)-1H-indazol-4-yl]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-1-prop-2-enoyl-4-[5-[6-(trifluoromethyl)-1H-indazol-4-yl]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-2-yl]acetonitrile
• PubChem CID: 171582351
• Molecular Formula: C28H24F3N7O2
• Molecular Weight: 547.54 g/mol
• Exact Mass: 547.19
• IUPAC Name: 2-[(2S)-1-prop-2-enoyl-4-[5-[6-(trifluoromethyl)-1H-indazol-4-yl]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(c2ncnc3cc(-c4cc(C(F)(F)F)cc5[nH]ncc45)c4c(c23)OCCC4)C[C@@H]1CC#N
• InChI: InChI=1S/C28H24F3N7O2/c1-2-24(39)38-8-7-37(14-17(38)5-6-32)27-25-23(33-15-34-27)12-20(18-4-3-9-40-26(18)25)19-10-16(28(29,30)31)11-22-21(19)13-35-36-22/h2,10-13,15,17H,1,3-5,7-9,14H2,(H,35,36)/t17-/m0/s1
• InChIKey: NUKIOCLNMFYBRU-KRWDZBQOSA-N
• XLogP: 4.63
• TPSA: 111.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.54
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-prop-2-enoyl-4-[5-[6-(trifluoromethyl)-1H-indazol-4-yl]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-1-prop-2-enoyl-4-[5-[6-(trifluoromethyl)-1H-indazol-4-yl]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-2-yl]acetonitrile (CID 171582351) is 2-[(2S)-1-prop-2-enoyl-4-[5-[6-(trifluoromethyl)-1H-indazol-4-yl]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-1-prop-2-enoyl-4-[5-[6-(trifluoromethyl)-1H-indazol-4-yl]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-1-prop-2-enoyl-4-[5-[6-(trifluoromethyl)-1H-indazol-4-yl]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2ncnc3cc(-c4cc(C(F)(F)F)cc5[nH]ncc45)c4c(c23)OCCC4)C[C@@H]1CC#N.

What is the InChIKey of 2-[(2S)-1-prop-2-enoyl-4-[5-[6-(trifluoromethyl)-1H-indazol-4-yl]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-2-yl]acetonitrile?

The InChIKey is NUKIOCLNMFYBRU-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H24F3N7O2/c1-2-24(39)38-8-7-37(14-17(38)5-6-32)27-25-23(33-15-34-27)12-20(18-4-3-9-40-26(18)25)19-10-16(28(29,30)31)11-22-21(19)13-35-36-22/h2,10-13,15,17H,1,3-5,7-9,14H2,(H,35,36)/t17-/m0/s1.

What are the key properties of 2-[(2S)-1-prop-2-enoyl-4-[5-[6-(trifluoromethyl)-1H-indazol-4-yl]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-2-yl]acetonitrile?

2-[(2S)-1-prop-2-enoyl-4-[5-[6-(trifluoromethyl)-1H-indazol-4-yl]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-2-yl]acetonitrile has a molecular weight of 547.54 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-1-prop-2-enoyl-4-[5-[6-(trifluoromethyl)-1H-indazol-4-yl]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 171582351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).