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

C33H32F4N6O3 — CID 171582198

IUPAC2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-[4-methyl-2-(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(-c4ccc(C)cc4C(F)(F)F)c4ccoc4c23)C[C@@H]1CC#N
InChIInChI=1S/C33H32F4N6O3/c1-19-6-7-23(26(15-19)33(35,36)37)25-16-27-28(29-24(25)9-14-45-29)30(40-32(39-27)46-18-22-5-4-11-41(22)3)42-12-13-43(31(44)20(2)34)21(17-42)8-10-38/h6-7,9,14-16,21-22H,2,4-5,8,11-13,17-18H2,1,3H3/t21-,22-/m0/s1
InChIKeyQRRZSCHVYDLKGT-VXKWHMMOSA-N
MW636.65 g/mol
LogP6.26
Rot. Bonds7

About 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-[4-methyl-2-(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-[4-methyl-2-(trifluoromethyl)phenyl]furo[2,3-f]quinazolin-9-yl]piperazin-2-yl]acetonitrile (PubChem CID 171582198) has the molecular formula C33H32F4N6O3 and a molecular weight of 636.65 g/mol. Its IUPAC name is 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-[4-methyl-2-(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-[4-methyl-2-(trifluoromethyl)phenyl]furo[2,3-f]quinazolin-9-yl]piperazin-2-yl]acetonitrile
PubChem CID171582198
Molecular FormulaC33H32F4N6O3
Molecular Weight636.65 g/mol
Exact Mass636.25
IUPAC Name2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-[4-methyl-2-(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(-c4ccc(C)cc4C(F)(F)F)c4ccoc4c23)C[C@@H]1CC#N
InChIInChI=1S/C33H32F4N6O3/c1-19-6-7-23(26(15-19)33(35,36)37)25-16-27-28(29-24(25)9-14-45-29)30(40-32(39-27)46-18-22-5-4-11-41(22)3)42-12-13-43(31(44)20(2)34)21(17-42)8-10-38/h6-7,9,14-16,21-22H,2,4-5,8,11-13,17-18H2,1,3H3/t21-,22-/m0/s1
InChIKeyQRRZSCHVYDLKGT-VXKWHMMOSA-N
XLogP6.26
TPSA98.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.65
LogP ≤ 56.26
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-[4-methyl-2-(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-[4-methyl-2-(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-[4-methyl-2-(trifluoromethyl)phenyl]furo[2,3-f]quinazolin-9-yl]piperazin-2-yl]acetonitrile (CID 171582198) is 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-[4-methyl-2-(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-[4-methyl-2-(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-[4-methyl-2-(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(-c4ccc(C)cc4C(F)(F)F)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-[4-methyl-2-(trifluoromethyl)phenyl]furo[2,3-f]quinazolin-9-yl]piperazin-2-yl]acetonitrile?
The InChIKey is QRRZSCHVYDLKGT-VXKWHMMOSA-N. The full InChI is InChI=1S/C33H32F4N6O3/c1-19-6-7-23(26(15-19)33(35,36)37)25-16-27-28(29-24(25)9-14-45-29)30(40-32(39-27)46-18-22-5-4-11-41(22)3)42-12-13-43(31(44)20(2)34)21(17-42)8-10-38/h6-7,9,14-16,21-22H,2,4-5,8,11-13,17-18H2,1,3H3/t21-,22-/m0/s1.
What are the key properties of 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-[4-methyl-2-(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-[4-methyl-2-(trifluoromethyl)phenyl]furo[2,3-f]quinazolin-9-yl]piperazin-2-yl]acetonitrile has a molecular weight of 636.65 g/mol, XLogP of 6.26, 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-[4-methyl-2-(trifluoromethyl)phenyl]furo[2,3-f]quinazolin-9-yl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 171582198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).