1-[7-[6-cyclopropyl-2-[3-[(3R)-3-fluoropyrrolidin-1-yl]azetidin-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

C38H42F4N8O2 — CID 156546138

IUPAC1-[7-[6-cyclopropyl-2-[3-[(3R)-3-fluoropyrrolidin-1-yl]azetidin-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(N5CC[C@@H](F)C5)C4)nc4c(OCC(F)(F)F)c(-c5c(C)ccc6[nH]ncc56)c(C5CC5)cc34)CC2)C1
InChIInChI=1S/C38H42F4N8O2/c1-3-30(51)50-19-37(20-50)9-12-47(13-10-37)35-27-14-26(23-5-6-23)32(31-22(2)4-7-29-28(31)15-43-46-29)34(52-21-38(40,41)42)33(27)44-36(45-35)49-17-25(18-49)48-11-8-24(39)16-48/h3-4,7,14-15,23-25H,1,5-6,8-13,16-21H2,2H3,(H,43,46)/t24-/m1/s1
InChIKeyRINPPOMCIDNWKD-XMMPIXPASA-N
MW718.80 g/mol
LogP6.15
Rot. Bonds8

About 1-[7-[6-cyclopropyl-2-[3-[(3R)-3-fluoropyrrolidin-1-yl]azetidin-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-[3-[(3R)-3-fluoropyrrolidin-1-yl]azetidin-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 156546138) has the molecular formula C38H42F4N8O2 and a molecular weight of 718.80 g/mol. Its IUPAC name is 1-[7-[6-cyclopropyl-2-[3-[(3R)-3-fluoropyrrolidin-1-yl]azetidin-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-[3-[(3R)-3-fluoropyrrolidin-1-yl]azetidin-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 CID156546138
Molecular FormulaC38H42F4N8O2
Molecular Weight718.80 g/mol
Exact Mass718.34
IUPAC Name1-[7-[6-cyclopropyl-2-[3-[(3R)-3-fluoropyrrolidin-1-yl]azetidin-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(N5CC[C@@H](F)C5)C4)nc4c(OCC(F)(F)F)c(-c5c(C)ccc6[nH]ncc56)c(C5CC5)cc34)CC2)C1
InChIInChI=1S/C38H42F4N8O2/c1-3-30(51)50-19-37(20-50)9-12-47(13-10-37)35-27-14-26(23-5-6-23)32(31-22(2)4-7-29-28(31)15-43-46-29)34(52-21-38(40,41)42)33(27)44-36(45-35)49-17-25(18-49)48-11-8-24(39)16-48/h3-4,7,14-15,23-25H,1,5-6,8-13,16-21H2,2H3,(H,43,46)/t24-/m1/s1
InChIKeyRINPPOMCIDNWKD-XMMPIXPASA-N
XLogP6.15
TPSA93.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.80
LogP ≤ 56.15
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-2-[3-[(3R)-3-fluoropyrrolidin-1-yl]azetidin-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[7-[6-cyclopropyl-2-[3-[(3R)-3-fluoropyrrolidin-1-yl]azetidin-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-[3-[(3R)-3-fluoropyrrolidin-1-yl]azetidin-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 156546138) is 1-[7-[6-cyclopropyl-2-[3-[(3R)-3-fluoropyrrolidin-1-yl]azetidin-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-[3-[(3R)-3-fluoropyrrolidin-1-yl]azetidin-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-[3-[(3R)-3-fluoropyrrolidin-1-yl]azetidin-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(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-[3-[(3R)-3-fluoropyrrolidin-1-yl]azetidin-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 RINPPOMCIDNWKD-XMMPIXPASA-N. The full InChI is InChI=1S/C38H42F4N8O2/c1-3-30(51)50-19-37(20-50)9-12-47(13-10-37)35-27-14-26(23-5-6-23)32(31-22(2)4-7-29-28(31)15-43-46-29)34(52-21-38(40,41)42)33(27)44-36(45-35)49-17-25(18-49)48-11-8-24(39)16-48/h3-4,7,14-15,23-25H,1,5-6,8-13,16-21H2,2H3,(H,43,46)/t24-/m1/s1.
What are the key properties of 1-[7-[6-cyclopropyl-2-[3-[(3R)-3-fluoropyrrolidin-1-yl]azetidin-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-[3-[(3R)-3-fluoropyrrolidin-1-yl]azetidin-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 718.80 g/mol, XLogP of 6.15, 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-[3-[(3R)-3-fluoropyrrolidin-1-yl]azetidin-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 156546138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).