1-[7-[6-cyclopropyl-2-[(3R)-3-[(3R)-3-fluoropyrrolidin-1-yl]pyrrolidin-1-yl]-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one

C39H44F4N8O2 — CID 156546336

IUPAC1-[7-[6-cyclopropyl-2-[(3R)-3-[(3R)-3-fluoropyrrolidin-1-yl]pyrrolidin-1-yl]-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC2(CCN(c3nc(N4CC[C@@H](N5CC[C@@H](F)C5)C4)nc4c(OCC(F)(F)F)c(-c5c(C)ccc6[nH]ncc56)c(C5CC5)cc34)CC2)C1
InChIInChI=1S/C39H44F4N8O2/c1-3-31(52)51-20-38(21-51)10-14-48(15-11-38)36-28-16-27(24-5-6-24)33(32-23(2)4-7-30-29(32)17-44-47-30)35(53-22-39(41,42)43)34(28)45-37(46-36)50-13-9-26(19-50)49-12-8-25(40)18-49/h3-4,7,16-17,24-26H,1,5-6,8-15,18-22H2,2H3,(H,44,47)/t25-,26-/m1/s1
InChIKeyHMCHHAJNXGOGPZ-CLJLJLNGSA-N
MW732.83 g/mol
LogP6.54
Rot. Bonds8

About 1-[7-[6-cyclopropyl-2-[(3R)-3-[(3R)-3-fluoropyrrolidin-1-yl]pyrrolidin-1-yl]-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one

1-[7-[6-cyclopropyl-2-[(3R)-3-[(3R)-3-fluoropyrrolidin-1-yl]pyrrolidin-1-yl]-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one (PubChem CID 156546336) has the molecular formula C39H44F4N8O2 and a molecular weight of 732.83 g/mol. Its IUPAC name is 1-[7-[6-cyclopropyl-2-[(3R)-3-[(3R)-3-fluoropyrrolidin-1-yl]pyrrolidin-1-yl]-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[7-[6-cyclopropyl-2-[(3R)-3-[(3R)-3-fluoropyrrolidin-1-yl]pyrrolidin-1-yl]-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one
PubChem CID156546336
Molecular FormulaC39H44F4N8O2
Molecular Weight732.83 g/mol
Exact Mass732.35
IUPAC Name1-[7-[6-cyclopropyl-2-[(3R)-3-[(3R)-3-fluoropyrrolidin-1-yl]pyrrolidin-1-yl]-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC2(CCN(c3nc(N4CC[C@@H](N5CC[C@@H](F)C5)C4)nc4c(OCC(F)(F)F)c(-c5c(C)ccc6[nH]ncc56)c(C5CC5)cc34)CC2)C1
InChIInChI=1S/C39H44F4N8O2/c1-3-31(52)51-20-38(21-51)10-14-48(15-11-38)36-28-16-27(24-5-6-24)33(32-23(2)4-7-30-29(32)17-44-47-30)35(53-22-39(41,42)43)34(28)45-37(46-36)50-13-9-26(19-50)49-12-8-25(40)18-49/h3-4,7,16-17,24-26H,1,5-6,8-15,18-22H2,2H3,(H,44,47)/t25-,26-/m1/s1
InChIKeyHMCHHAJNXGOGPZ-CLJLJLNGSA-N
XLogP6.54
TPSA93.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.83
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[7-[6-cyclopropyl-2-[(3R)-3-[(3R)-3-fluoropyrrolidin-1-yl]pyrrolidin-1-yl]-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one?
The IUPAC name of 1-[7-[6-cyclopropyl-2-[(3R)-3-[(3R)-3-fluoropyrrolidin-1-yl]pyrrolidin-1-yl]-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one (CID 156546336) is 1-[7-[6-cyclopropyl-2-[(3R)-3-[(3R)-3-fluoropyrrolidin-1-yl]pyrrolidin-1-yl]-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[7-[6-cyclopropyl-2-[(3R)-3-[(3R)-3-fluoropyrrolidin-1-yl]pyrrolidin-1-yl]-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one?
The canonical SMILES for 1-[7-[6-cyclopropyl-2-[(3R)-3-[(3R)-3-fluoropyrrolidin-1-yl]pyrrolidin-1-yl]-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one is C=CC(=O)N1CC2(CCN(c3nc(N4CC[C@@H](N5CC[C@@H](F)C5)C4)nc4c(OCC(F)(F)F)c(-c5c(C)ccc6[nH]ncc56)c(C5CC5)cc34)CC2)C1.
What is the InChIKey of 1-[7-[6-cyclopropyl-2-[(3R)-3-[(3R)-3-fluoropyrrolidin-1-yl]pyrrolidin-1-yl]-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one?
The InChIKey is HMCHHAJNXGOGPZ-CLJLJLNGSA-N. The full InChI is InChI=1S/C39H44F4N8O2/c1-3-31(52)51-20-38(21-51)10-14-48(15-11-38)36-28-16-27(24-5-6-24)33(32-23(2)4-7-30-29(32)17-44-47-30)35(53-22-39(41,42)43)34(28)45-37(46-36)50-13-9-26(19-50)49-12-8-25(40)18-49/h3-4,7,16-17,24-26H,1,5-6,8-15,18-22H2,2H3,(H,44,47)/t25-,26-/m1/s1.
What are the key properties of 1-[7-[6-cyclopropyl-2-[(3R)-3-[(3R)-3-fluoropyrrolidin-1-yl]pyrrolidin-1-yl]-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one?
1-[7-[6-cyclopropyl-2-[(3R)-3-[(3R)-3-fluoropyrrolidin-1-yl]pyrrolidin-1-yl]-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one has a molecular weight of 732.83 g/mol, XLogP of 6.54, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[6-cyclopropyl-2-[(3R)-3-[(3R)-3-fluoropyrrolidin-1-yl]pyrrolidin-1-yl]-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 156546336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).