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

C34H37ClF4N6O2 — CID 175894622

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

2-[(2S)-4-[(3S,8'R)-7-chloro-2'-[[(2S)-1-(3,3-difluorocyclobutyl)pyrrolidin-2-yl]methoxy]-8'-fluorospiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (PubChem CID 175894622) has the molecular formula C34H37ClF4N6O2 and a molecular weight of 673.16 g/mol. Its IUPAC name is 2-[(2S)-4-[(3S,8'R)-7-chloro-2'-[[(2S)-1-(3,3-difluorocyclobutyl)pyrrolidin-2-yl]methoxy]-8'-fluorospiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[(3S,8'R)-7-chloro-2'-[[(2S)-1-(3,3-difluorocyclobutyl)pyrrolidin-2-yl]methoxy]-8'-fluorospiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
• PubChem CID: 175894622
• Molecular Formula: C34H37ClF4N6O2
• Molecular Weight: 673.16 g/mol
• Exact Mass: 672.26
• IUPAC Name: 2-[(2S)-4-[(3S,8'R)-7-chloro-2'-[[(2S)-1-(3,3-difluorocyclobutyl)pyrrolidin-2-yl]methoxy]-8'-fluorospiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
• SMILES: C=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C3CC(F)(F)C3)nc3c2CC[C@@]2(CCc4c(Cl)cccc42)[C@H]3F)C[C@@H]1CC#N
• InChI: InChI=1S/C34H37ClF4N6O2/c1-20(36)31(46)45-15-14-43(18-21(45)9-12-40)30-25-8-11-33(10-7-24-26(33)5-2-6-27(24)35)29(37)28(25)41-32(42-30)47-19-22-4-3-13-44(22)23-16-34(38,39)17-23/h2,5-6,21-23,29H,1,3-4,7-11,13-19H2/t21-,22-,29-,33+/m0/s1
• InChIKey: ANBHFYGVFPESRM-YZEBCQACSA-N
• XLogP: 6.03
• TPSA: 85.59 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.16
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	0
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)-4-[(3S,8'R)-7-chloro-2'-[[(2S)-1-(3,3-difluorocyclobutyl)pyrrolidin-2-yl]methoxy]-8'-fluorospiro[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-[(3S,8'R)-7-chloro-2'-[[(2S)-1-(3,3-difluorocyclobutyl)pyrrolidin-2-yl]methoxy]-8'-fluorospiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (CID 175894622) is 2-[(2S)-4-[(3S,8'R)-7-chloro-2'-[[(2S)-1-(3,3-difluorocyclobutyl)pyrrolidin-2-yl]methoxy]-8'-fluorospiro[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-[(3S,8'R)-7-chloro-2'-[[(2S)-1-(3,3-difluorocyclobutyl)pyrrolidin-2-yl]methoxy]-8'-fluorospiro[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-[(3S,8'R)-7-chloro-2'-[[(2S)-1-(3,3-difluorocyclobutyl)pyrrolidin-2-yl]methoxy]-8'-fluorospiro[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(OC[C@@H]3CCCN3C3CC(F)(F)C3)nc3c2CC[C@@]2(CCc4c(Cl)cccc42)[C@H]3F)C[C@@H]1CC#N.

What is the InChIKey of 2-[(2S)-4-[(3S,8'R)-7-chloro-2'-[[(2S)-1-(3,3-difluorocyclobutyl)pyrrolidin-2-yl]methoxy]-8'-fluorospiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

The InChIKey is ANBHFYGVFPESRM-YZEBCQACSA-N. The full InChI is InChI=1S/C34H37ClF4N6O2/c1-20(36)31(46)45-15-14-43(18-21(45)9-12-40)30-25-8-11-33(10-7-24-26(33)5-2-6-27(24)35)29(37)28(25)41-32(42-30)47-19-22-4-3-13-44(22)23-16-34(38,39)17-23/h2,5-6,21-23,29H,1,3-4,7-11,13-19H2/t21-,22-,29-,33+/m0/s1.

What are the key properties of 2-[(2S)-4-[(3S,8'R)-7-chloro-2'-[[(2S)-1-(3,3-difluorocyclobutyl)pyrrolidin-2-yl]methoxy]-8'-fluorospiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

2-[(2S)-4-[(3S,8'R)-7-chloro-2'-[[(2S)-1-(3,3-difluorocyclobutyl)pyrrolidin-2-yl]methoxy]-8'-fluorospiro[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 673.16 g/mol, XLogP of 6.03, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[(3S,8'R)-7-chloro-2'-[[(2S)-1-(3,3-difluorocyclobutyl)pyrrolidin-2-yl]methoxy]-8'-fluorospiro[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 175894622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).