2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-[3-(trifluoromethyl)phenyl]furo[2,3-f]quinazolin-9-yl]piperazin-2-yl]acetonitrile

C32H30F4N6O3 — CID 171582176

IUPAC2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-[3-(trifluoromethyl)phenyl]furo[2,3-f]quinazolin-9-yl]piperazin-2-yl]acetonitrile
SMILESC=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3cc(-c4cccc(C(F)(F)F)c4)c4ccoc4c23)C[C@@H]1CC#N
InChIInChI=1S/C32H30F4N6O3/c1-19(33)30(43)42-13-12-41(17-22(42)8-10-37)29-27-26(38-31(39-29)45-18-23-7-4-11-40(23)2)16-25(24-9-14-44-28(24)27)20-5-3-6-21(15-20)32(34,35)36/h3,5-6,9,14-16,22-23H,1,4,7-8,11-13,17-18H2,2H3/t22-,23-/m0/s1
InChIKeyFBXWHMQEZVPAQZ-GOTSBHOMSA-N
MW622.62 g/mol
LogP5.95
Rot. Bonds7

About 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-[3-(trifluoromethyl)phenyl]furo[2,3-f]quinazolin-9-yl]piperazin-2-yl]acetonitrile

2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-[3-(trifluoromethyl)phenyl]furo[2,3-f]quinazolin-9-yl]piperazin-2-yl]acetonitrile (PubChem CID 171582176) has the molecular formula C32H30F4N6O3 and a molecular weight of 622.62 g/mol. Its IUPAC name is 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-[3-(trifluoromethyl)phenyl]furo[2,3-f]quinazolin-9-yl]piperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-[3-(trifluoromethyl)phenyl]furo[2,3-f]quinazolin-9-yl]piperazin-2-yl]acetonitrile
PubChem CID171582176
Molecular FormulaC32H30F4N6O3
Molecular Weight622.62 g/mol
Exact Mass622.23
IUPAC Name2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-[3-(trifluoromethyl)phenyl]furo[2,3-f]quinazolin-9-yl]piperazin-2-yl]acetonitrile
SMILESC=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3cc(-c4cccc(C(F)(F)F)c4)c4ccoc4c23)C[C@@H]1CC#N
InChIInChI=1S/C32H30F4N6O3/c1-19(33)30(43)42-13-12-41(17-22(42)8-10-37)29-27-26(38-31(39-29)45-18-23-7-4-11-40(23)2)16-25(24-9-14-44-28(24)27)20-5-3-6-21(15-20)32(34,35)36/h3,5-6,9,14-16,22-23H,1,4,7-8,11-13,17-18H2,2H3/t22-,23-/m0/s1
InChIKeyFBXWHMQEZVPAQZ-GOTSBHOMSA-N
XLogP5.95
TPSA98.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.62
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-[3-(trifluoromethyl)phenyl]furo[2,3-f]quinazolin-9-yl]piperazin-2-yl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-[3-(trifluoromethyl)phenyl]furo[2,3-f]quinazolin-9-yl]piperazin-2-yl]acetonitrile?
The IUPAC name of 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-[3-(trifluoromethyl)phenyl]furo[2,3-f]quinazolin-9-yl]piperazin-2-yl]acetonitrile (CID 171582176) is 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-[3-(trifluoromethyl)phenyl]furo[2,3-f]quinazolin-9-yl]piperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-[3-(trifluoromethyl)phenyl]furo[2,3-f]quinazolin-9-yl]piperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-[3-(trifluoromethyl)phenyl]furo[2,3-f]quinazolin-9-yl]piperazin-2-yl]acetonitrile is C=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3cc(-c4cccc(C(F)(F)F)c4)c4ccoc4c23)C[C@@H]1CC#N.
What is the InChIKey of 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-[3-(trifluoromethyl)phenyl]furo[2,3-f]quinazolin-9-yl]piperazin-2-yl]acetonitrile?
The InChIKey is FBXWHMQEZVPAQZ-GOTSBHOMSA-N. The full InChI is InChI=1S/C32H30F4N6O3/c1-19(33)30(43)42-13-12-41(17-22(42)8-10-37)29-27-26(38-31(39-29)45-18-23-7-4-11-40(23)2)16-25(24-9-14-44-28(24)27)20-5-3-6-21(15-20)32(34,35)36/h3,5-6,9,14-16,22-23H,1,4,7-8,11-13,17-18H2,2H3/t22-,23-/m0/s1.
What are the key properties of 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-[3-(trifluoromethyl)phenyl]furo[2,3-f]quinazolin-9-yl]piperazin-2-yl]acetonitrile?
2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-[3-(trifluoromethyl)phenyl]furo[2,3-f]quinazolin-9-yl]piperazin-2-yl]acetonitrile has a molecular weight of 622.62 g/mol, XLogP of 5.95, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-[3-(trifluoromethyl)phenyl]furo[2,3-f]quinazolin-9-yl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 171582176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).