2-[(2S)-4-[(3R)-7-chloro-2'-[(6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

C33H36ClF3N6O2 — CID 160509289

IUPAC2-[(2S)-4-[(3R)-7-chloro-2'-[(6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
SMILESC=C(F)C(=O)N1CCN(c2nc(OCC34CCCN3CC(F)(F)C4)nc3c2CC[C@@]2(CCc4c(Cl)cccc42)C3)C[C@@H]1CC#N
InChIInChI=1S/C33H36ClF3N6O2/c1-21(35)29(44)43-15-14-41(17-22(43)8-12-38)28-24-7-11-31(10-6-23-25(31)4-2-5-26(23)34)16-27(24)39-30(40-28)45-20-32-9-3-13-42(32)19-33(36,37)18-32/h2,4-5,22H,1,3,6-11,13-20H2/t22-,31-,32?/m0/s1
InChIKeyQSVFBKPXIIPTMP-CEJPVUMZSA-N
MW641.14 g/mol
LogP5.17
Rot. Bonds6

About 2-[(2S)-4-[(3R)-7-chloro-2'-[(6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

2-[(2S)-4-[(3R)-7-chloro-2'-[(6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (PubChem CID 160509289) has the molecular formula C33H36ClF3N6O2 and a molecular weight of 641.14 g/mol. Its IUPAC name is 2-[(2S)-4-[(3R)-7-chloro-2'-[(6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S)-4-[(3R)-7-chloro-2'-[(6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
PubChem CID160509289
Molecular FormulaC33H36ClF3N6O2
Molecular Weight641.14 g/mol
Exact Mass640.25
IUPAC Name2-[(2S)-4-[(3R)-7-chloro-2'-[(6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
SMILESC=C(F)C(=O)N1CCN(c2nc(OCC34CCCN3CC(F)(F)C4)nc3c2CC[C@@]2(CCc4c(Cl)cccc42)C3)C[C@@H]1CC#N
InChIInChI=1S/C33H36ClF3N6O2/c1-21(35)29(44)43-15-14-41(17-22(43)8-12-38)28-24-7-11-31(10-6-23-25(31)4-2-5-26(23)34)16-27(24)39-30(40-28)45-20-32-9-3-13-42(32)19-33(36,37)18-32/h2,4-5,22H,1,3,6-11,13-20H2/t22-,31-,32?/m0/s1
InChIKeyQSVFBKPXIIPTMP-CEJPVUMZSA-N
XLogP5.17
TPSA85.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.14
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[(2S)-4-[(3R)-7-chloro-2'-[(6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[(3R)-7-chloro-2'-[(6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?
The IUPAC name of 2-[(2S)-4-[(3R)-7-chloro-2'-[(6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (CID 160509289) is 2-[(2S)-4-[(3R)-7-chloro-2'-[(6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[(2S)-4-[(3R)-7-chloro-2'-[(6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[(2S)-4-[(3R)-7-chloro-2'-[(6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is C=C(F)C(=O)N1CCN(c2nc(OCC34CCCN3CC(F)(F)C4)nc3c2CC[C@@]2(CCc4c(Cl)cccc42)C3)C[C@@H]1CC#N.
What is the InChIKey of 2-[(2S)-4-[(3R)-7-chloro-2'-[(6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?
The InChIKey is QSVFBKPXIIPTMP-CEJPVUMZSA-N. The full InChI is InChI=1S/C33H36ClF3N6O2/c1-21(35)29(44)43-15-14-41(17-22(43)8-12-38)28-24-7-11-31(10-6-23-25(31)4-2-5-26(23)34)16-27(24)39-30(40-28)45-20-32-9-3-13-42(32)19-33(36,37)18-32/h2,4-5,22H,1,3,6-11,13-20H2/t22-,31-,32?/m0/s1.
What are the key properties of 2-[(2S)-4-[(3R)-7-chloro-2'-[(6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?
2-[(2S)-4-[(3R)-7-chloro-2'-[(6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile has a molecular weight of 641.14 g/mol, XLogP of 5.17, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-[(3R)-7-chloro-2'-[(6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is sourced from PubChem (CID 160509289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).