8-[1-[2-[6-(1,1-difluoroethyl)-3-pyridinyl]-4-(trifluoromethyl)anilino]ethenyl]-6-[[4-[2-(dipropylamino)ethoxy]-2,3-difluorophenyl]methyl]-5,9-dimethyl-5,6-diazaspiro[3.5]non-8-en-7-one

C40H46F7N5O2 — CID 90434013

IUPAC8-[1-[2-[6-(1,1-difluoroethyl)-3-pyridinyl]-4-(trifluoromethyl)anilino]ethenyl]-6-[[4-[2-(dipropylamino)ethoxy]-2,3-difluorophenyl]methyl]-5,9-dimethyl-5,6-diazaspiro[3.5]non-8-en-7-one
SMILESC=C(Nc1ccc(C(F)(F)F)cc1-c1ccc(C(C)(F)F)nc1)C1=C(C)C2(CCC2)N(C)N(Cc2ccc(OCCN(CCC)CCC)c(F)c2F)C1=O
InChIInChI=1S/C40H46F7N5O2/c1-7-18-51(19-8-2)20-21-54-32-14-10-28(35(41)36(32)42)24-52-37(53)34(25(3)39(50(52)6)16-9-17-39)26(4)49-31-13-12-29(40(45,46)47)22-30(31)27-11-15-33(48-23-27)38(5,43)44/h10-15,22-23,49H,4,7-9,16-21,24H2,1-3,5-6H3
InChIKeyRNNUXPZROSSLNC-UHFFFAOYSA-N
MW761.83 g/mol
LogP9.71
Rot. Bonds15

About 8-[1-[2-[6-(1,1-difluoroethyl)-3-pyridinyl]-4-(trifluoromethyl)anilino]ethenyl]-6-[[4-[2-(dipropylamino)ethoxy]-2,3-difluorophenyl]methyl]-5,9-dimethyl-5,6-diazaspiro[3.5]non-8-en-7-one

8-[1-[2-[6-(1,1-difluoroethyl)-3-pyridinyl]-4-(trifluoromethyl)anilino]ethenyl]-6-[[4-[2-(dipropylamino)ethoxy]-2,3-difluorophenyl]methyl]-5,9-dimethyl-5,6-diazaspiro[3.5]non-8-en-7-one (PubChem CID 90434013) has the molecular formula C40H46F7N5O2 and a molecular weight of 761.83 g/mol. Its IUPAC name is 8-[1-[2-[6-(1,1-difluoroethyl)-3-pyridinyl]-4-(trifluoromethyl)anilino]ethenyl]-6-[[4-[2-(dipropylamino)ethoxy]-2,3-difluorophenyl]methyl]-5,9-dimethyl-5,6-diazaspiro[3.5]non-8-en-7-one.

Molecular Properties

Compound Name8-[1-[2-[6-(1,1-difluoroethyl)-3-pyridinyl]-4-(trifluoromethyl)anilino]ethenyl]-6-[[4-[2-(dipropylamino)ethoxy]-2,3-difluorophenyl]methyl]-5,9-dimethyl-5,6-diazaspiro[3.5]non-8-en-7-one
PubChem CID90434013
Molecular FormulaC40H46F7N5O2
Molecular Weight761.83 g/mol
Exact Mass761.35
IUPAC Name8-[1-[2-[6-(1,1-difluoroethyl)-3-pyridinyl]-4-(trifluoromethyl)anilino]ethenyl]-6-[[4-[2-(dipropylamino)ethoxy]-2,3-difluorophenyl]methyl]-5,9-dimethyl-5,6-diazaspiro[3.5]non-8-en-7-one
SMILESC=C(Nc1ccc(C(F)(F)F)cc1-c1ccc(C(C)(F)F)nc1)C1=C(C)C2(CCC2)N(C)N(Cc2ccc(OCCN(CCC)CCC)c(F)c2F)C1=O
InChIInChI=1S/C40H46F7N5O2/c1-7-18-51(19-8-2)20-21-54-32-14-10-28(35(41)36(32)42)24-52-37(53)34(25(3)39(50(52)6)16-9-17-39)26(4)49-31-13-12-29(40(45,46)47)22-30(31)27-11-15-33(48-23-27)38(5,43)44/h10-15,22-23,49H,4,7-9,16-21,24H2,1-3,5-6H3
InChIKeyRNNUXPZROSSLNC-UHFFFAOYSA-N
XLogP9.71
TPSA60.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.83
LogP ≤ 59.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 8-[1-[2-[6-(1,1-difluoroethyl)-3-pyridinyl]-4-(trifluoromethyl)anilino]ethenyl]-6-[[4-[2-(dipropylamino)ethoxy]-2,3-difluorophenyl]methyl]-5,9-dimethyl-5,6-diazaspiro[3.5]non-8-en-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-[1-[2-[6-(1,1-difluoroethyl)-3-pyridinyl]-4-(trifluoromethyl)anilino]ethenyl]-6-[[4-[2-(dipropylamino)ethoxy]-2,3-difluorophenyl]methyl]-5,9-dimethyl-5,6-diazaspiro[3.5]non-8-en-7-one?
The IUPAC name of 8-[1-[2-[6-(1,1-difluoroethyl)-3-pyridinyl]-4-(trifluoromethyl)anilino]ethenyl]-6-[[4-[2-(dipropylamino)ethoxy]-2,3-difluorophenyl]methyl]-5,9-dimethyl-5,6-diazaspiro[3.5]non-8-en-7-one (CID 90434013) is 8-[1-[2-[6-(1,1-difluoroethyl)-3-pyridinyl]-4-(trifluoromethyl)anilino]ethenyl]-6-[[4-[2-(dipropylamino)ethoxy]-2,3-difluorophenyl]methyl]-5,9-dimethyl-5,6-diazaspiro[3.5]non-8-en-7-one.
What is the SMILES notation for 8-[1-[2-[6-(1,1-difluoroethyl)-3-pyridinyl]-4-(trifluoromethyl)anilino]ethenyl]-6-[[4-[2-(dipropylamino)ethoxy]-2,3-difluorophenyl]methyl]-5,9-dimethyl-5,6-diazaspiro[3.5]non-8-en-7-one?
The canonical SMILES for 8-[1-[2-[6-(1,1-difluoroethyl)-3-pyridinyl]-4-(trifluoromethyl)anilino]ethenyl]-6-[[4-[2-(dipropylamino)ethoxy]-2,3-difluorophenyl]methyl]-5,9-dimethyl-5,6-diazaspiro[3.5]non-8-en-7-one is C=C(Nc1ccc(C(F)(F)F)cc1-c1ccc(C(C)(F)F)nc1)C1=C(C)C2(CCC2)N(C)N(Cc2ccc(OCCN(CCC)CCC)c(F)c2F)C1=O.
What is the InChIKey of 8-[1-[2-[6-(1,1-difluoroethyl)-3-pyridinyl]-4-(trifluoromethyl)anilino]ethenyl]-6-[[4-[2-(dipropylamino)ethoxy]-2,3-difluorophenyl]methyl]-5,9-dimethyl-5,6-diazaspiro[3.5]non-8-en-7-one?
The InChIKey is RNNUXPZROSSLNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46F7N5O2/c1-7-18-51(19-8-2)20-21-54-32-14-10-28(35(41)36(32)42)24-52-37(53)34(25(3)39(50(52)6)16-9-17-39)26(4)49-31-13-12-29(40(45,46)47)22-30(31)27-11-15-33(48-23-27)38(5,43)44/h10-15,22-23,49H,4,7-9,16-21,24H2,1-3,5-6H3.
What are the key properties of 8-[1-[2-[6-(1,1-difluoroethyl)-3-pyridinyl]-4-(trifluoromethyl)anilino]ethenyl]-6-[[4-[2-(dipropylamino)ethoxy]-2,3-difluorophenyl]methyl]-5,9-dimethyl-5,6-diazaspiro[3.5]non-8-en-7-one?
8-[1-[2-[6-(1,1-difluoroethyl)-3-pyridinyl]-4-(trifluoromethyl)anilino]ethenyl]-6-[[4-[2-(dipropylamino)ethoxy]-2,3-difluorophenyl]methyl]-5,9-dimethyl-5,6-diazaspiro[3.5]non-8-en-7-one has a molecular weight of 761.83 g/mol, XLogP of 9.71, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-[2-[6-(1,1-difluoroethyl)-3-pyridinyl]-4-(trifluoromethyl)anilino]ethenyl]-6-[[4-[2-(dipropylamino)ethoxy]-2,3-difluorophenyl]methyl]-5,9-dimethyl-5,6-diazaspiro[3.5]non-8-en-7-one is sourced from PubChem (CID 90434013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).