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

C41H49F3N8O2 — CID 167292000

IUPAC1-[7-[6-cyclopropyl-7-(5-methyl-1H-indazol-4-yl)-2-[4-(3-methylpyrrolidin-1-yl)piperidin-1-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(N4CCC(N5CCC(C)C5)CC4)nc4c(OCC(F)(F)F)c(-c5c(C)ccc6[nH]ncc56)c(C5CC5)cc34)CC2)C1
InChIInChI=1S/C41H49F3N8O2/c1-4-33(53)52-22-40(23-52)12-17-49(18-13-40)38-30-19-29(27-6-7-27)35(34-26(3)5-8-32-31(34)20-45-48-32)37(54-24-41(42,43)44)36(30)46-39(47-38)50-15-10-28(11-16-50)51-14-9-25(2)21-51/h4-5,8,19-20,25,27-28H,1,6-7,9-18,21-24H2,2-3H3,(H,45,48)
InChIKeyGWWCJKHMUJNWCG-UHFFFAOYSA-N
MW742.89 g/mol
LogP7.23
Rot. Bonds8

About 1-[7-[6-cyclopropyl-7-(5-methyl-1H-indazol-4-yl)-2-[4-(3-methylpyrrolidin-1-yl)piperidin-1-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-7-(5-methyl-1H-indazol-4-yl)-2-[4-(3-methylpyrrolidin-1-yl)piperidin-1-yl]-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one (PubChem CID 167292000) has the molecular formula C41H49F3N8O2 and a molecular weight of 742.89 g/mol. Its IUPAC name is 1-[7-[6-cyclopropyl-7-(5-methyl-1H-indazol-4-yl)-2-[4-(3-methylpyrrolidin-1-yl)piperidin-1-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-7-(5-methyl-1H-indazol-4-yl)-2-[4-(3-methylpyrrolidin-1-yl)piperidin-1-yl]-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one
PubChem CID167292000
Molecular FormulaC41H49F3N8O2
Molecular Weight742.89 g/mol
Exact Mass742.39
IUPAC Name1-[7-[6-cyclopropyl-7-(5-methyl-1H-indazol-4-yl)-2-[4-(3-methylpyrrolidin-1-yl)piperidin-1-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(N4CCC(N5CCC(C)C5)CC4)nc4c(OCC(F)(F)F)c(-c5c(C)ccc6[nH]ncc56)c(C5CC5)cc34)CC2)C1
InChIInChI=1S/C41H49F3N8O2/c1-4-33(53)52-22-40(23-52)12-17-49(18-13-40)38-30-19-29(27-6-7-27)35(34-26(3)5-8-32-31(34)20-45-48-32)37(54-24-41(42,43)44)36(30)46-39(47-38)50-15-10-28(11-16-50)51-14-9-25(2)21-51/h4-5,8,19-20,25,27-28H,1,6-7,9-18,21-24H2,2-3H3,(H,45,48)
InChIKeyGWWCJKHMUJNWCG-UHFFFAOYSA-N
XLogP7.23
TPSA93.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.89
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[7-[6-cyclopropyl-7-(5-methyl-1H-indazol-4-yl)-2-[4-(3-methylpyrrolidin-1-yl)piperidin-1-yl]-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[7-[6-cyclopropyl-7-(5-methyl-1H-indazol-4-yl)-2-[4-(3-methylpyrrolidin-1-yl)piperidin-1-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-7-(5-methyl-1H-indazol-4-yl)-2-[4-(3-methylpyrrolidin-1-yl)piperidin-1-yl]-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one (CID 167292000) is 1-[7-[6-cyclopropyl-7-(5-methyl-1H-indazol-4-yl)-2-[4-(3-methylpyrrolidin-1-yl)piperidin-1-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-7-(5-methyl-1H-indazol-4-yl)-2-[4-(3-methylpyrrolidin-1-yl)piperidin-1-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-7-(5-methyl-1H-indazol-4-yl)-2-[4-(3-methylpyrrolidin-1-yl)piperidin-1-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(N4CCC(N5CCC(C)C5)CC4)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-7-(5-methyl-1H-indazol-4-yl)-2-[4-(3-methylpyrrolidin-1-yl)piperidin-1-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 GWWCJKHMUJNWCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H49F3N8O2/c1-4-33(53)52-22-40(23-52)12-17-49(18-13-40)38-30-19-29(27-6-7-27)35(34-26(3)5-8-32-31(34)20-45-48-32)37(54-24-41(42,43)44)36(30)46-39(47-38)50-15-10-28(11-16-50)51-14-9-25(2)21-51/h4-5,8,19-20,25,27-28H,1,6-7,9-18,21-24H2,2-3H3,(H,45,48).
What are the key properties of 1-[7-[6-cyclopropyl-7-(5-methyl-1H-indazol-4-yl)-2-[4-(3-methylpyrrolidin-1-yl)piperidin-1-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-7-(5-methyl-1H-indazol-4-yl)-2-[4-(3-methylpyrrolidin-1-yl)piperidin-1-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 742.89 g/mol, XLogP of 7.23, 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-7-(5-methyl-1H-indazol-4-yl)-2-[4-(3-methylpyrrolidin-1-yl)piperidin-1-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 167292000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).