1-[7-[6-chloro-7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-(2,2,2-trifluoroethoxy)quinazolin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one

C33H35ClF3N7O3 — CID 146642472

About 1-[7-[6-chloro-7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-(2,2,2-trifluoroethoxy)quinazolin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one

1-[7-[6-chloro-7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-(2,2,2-trifluoroethoxy)quinazolin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one (PubChem CID 146642472) has the molecular formula C33H35ClF3N7O3 and a molecular weight of 670.14 g/mol. Its IUPAC name is 1-[7-[6-chloro-7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-(2,2,2-trifluoroethoxy)quinazolin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[7-[6-chloro-7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-(2,2,2-trifluoroethoxy)quinazolin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one
• PubChem CID: 146642472
• Molecular Formula: C33H35ClF3N7O3
• Molecular Weight: 670.14 g/mol
• Exact Mass: 669.24
• IUPAC Name: 1-[7-[6-chloro-7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-(2,2,2-trifluoroethoxy)quinazolin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC2(CCN(c3c(Cl)c(-c4c(C)ccc5[nH]ncc45)c(OCC(F)(F)F)c4nc(OC[C@@H]5CCCN5C)ncc34)C2)C1
• InChI: InChI=1S/C33H35ClF3N7O3/c1-4-24(45)44-16-32(17-44)9-11-43(15-32)29-22-12-38-31(46-14-20-6-5-10-42(20)3)40-28(22)30(47-18-33(35,36)37)26(27(29)34)25-19(2)7-8-23-21(25)13-39-41-23/h4,7-8,12-13,20H,1,5-6,9-11,14-18H2,2-3H3,(H,39,41)/t20-/m0/s1
• InChIKey: FREVCPCBHMHVHI-FQEVSTJZSA-N
• XLogP: 5.77
• TPSA: 99.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.14
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[7-[6-chloro-7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-(2,2,2-trifluoroethoxy)quinazolin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one?

The IUPAC name of 1-[7-[6-chloro-7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-(2,2,2-trifluoroethoxy)quinazolin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one (CID 146642472) is 1-[7-[6-chloro-7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-(2,2,2-trifluoroethoxy)quinazolin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[7-[6-chloro-7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-(2,2,2-trifluoroethoxy)quinazolin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one?

The canonical SMILES for 1-[7-[6-chloro-7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-(2,2,2-trifluoroethoxy)quinazolin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one is C=CC(=O)N1CC2(CCN(c3c(Cl)c(-c4c(C)ccc5[nH]ncc45)c(OCC(F)(F)F)c4nc(OC[C@@H]5CCCN5C)ncc34)C2)C1.

What is the InChIKey of 1-[7-[6-chloro-7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-(2,2,2-trifluoroethoxy)quinazolin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one?

The InChIKey is FREVCPCBHMHVHI-FQEVSTJZSA-N. The full InChI is InChI=1S/C33H35ClF3N7O3/c1-4-24(45)44-16-32(17-44)9-11-43(15-32)29-22-12-38-31(46-14-20-6-5-10-42(20)3)40-28(22)30(47-18-33(35,36)37)26(27(29)34)25-19(2)7-8-23-21(25)13-39-41-23/h4,7-8,12-13,20H,1,5-6,9-11,14-18H2,2-3H3,(H,39,41)/t20-/m0/s1.

What are the key properties of 1-[7-[6-chloro-7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-(2,2,2-trifluoroethoxy)quinazolin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one?

1-[7-[6-chloro-7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-(2,2,2-trifluoroethoxy)quinazolin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one has a molecular weight of 670.14 g/mol, XLogP of 5.77, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-[6-chloro-7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-(2,2,2-trifluoroethoxy)quinazolin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 146642472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).