7-[[2,3-difluoro-4-[2-[2-hydroxyethyl(methyl)amino]ethylamino]phenyl]methyl]-10-hydroxy-6-methyl-N-[4-methyl-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-8-oxo-6,7-diazaspiro[4.5]dec-9-ene-9-carboxamide

C34H38F5N7O4 — CID 90433642

IUPAC7-[[2,3-difluoro-4-[2-[2-hydroxyethyl(methyl)amino]ethylamino]phenyl]methyl]-10-hydroxy-6-methyl-N-[4-methyl-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-8-oxo-6,7-diazaspiro[4.5]dec-9-ene-9-carboxamide
SMILESCc1ccc(NC(=O)C2=C(O)C3(CCCC3)N(C)N(Cc3ccc(NCCN(C)CCO)c(F)c3F)C2=O)c(-c2cc(C(F)(F)F)ncn2)c1
InChIInChI=1S/C34H38F5N7O4/c1-20-6-8-23(22(16-20)25-17-26(34(37,38)39)42-19-41-25)43-31(49)27-30(48)33(10-4-5-11-33)45(3)46(32(27)50)18-21-7-9-24(29(36)28(21)35)40-12-13-44(2)14-15-47/h6-9,16-17,19,40,47-48H,4-5,10-15,18H2,1-3H3,(H,43,49)
InChIKeyUKBKWFQRHSCPOU-UHFFFAOYSA-N
MW703.71 g/mol
LogP5.04
Rot. Bonds11

About 7-[[2,3-difluoro-4-[2-[2-hydroxyethyl(methyl)amino]ethylamino]phenyl]methyl]-10-hydroxy-6-methyl-N-[4-methyl-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-8-oxo-6,7-diazaspiro[4.5]dec-9-ene-9-carboxamide

7-[[2,3-difluoro-4-[2-[2-hydroxyethyl(methyl)amino]ethylamino]phenyl]methyl]-10-hydroxy-6-methyl-N-[4-methyl-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-8-oxo-6,7-diazaspiro[4.5]dec-9-ene-9-carboxamide (PubChem CID 90433642) has the molecular formula C34H38F5N7O4 and a molecular weight of 703.71 g/mol. Its IUPAC name is 7-[[2,3-difluoro-4-[2-[2-hydroxyethyl(methyl)amino]ethylamino]phenyl]methyl]-10-hydroxy-6-methyl-N-[4-methyl-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-8-oxo-6,7-diazaspiro[4.5]dec-9-ene-9-carboxamide.

Molecular Properties

Compound Name7-[[2,3-difluoro-4-[2-[2-hydroxyethyl(methyl)amino]ethylamino]phenyl]methyl]-10-hydroxy-6-methyl-N-[4-methyl-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-8-oxo-6,7-diazaspiro[4.5]dec-9-ene-9-carboxamide
PubChem CID90433642
Molecular FormulaC34H38F5N7O4
Molecular Weight703.71 g/mol
Exact Mass703.29
IUPAC Name7-[[2,3-difluoro-4-[2-[2-hydroxyethyl(methyl)amino]ethylamino]phenyl]methyl]-10-hydroxy-6-methyl-N-[4-methyl-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-8-oxo-6,7-diazaspiro[4.5]dec-9-ene-9-carboxamide
SMILESCc1ccc(NC(=O)C2=C(O)C3(CCCC3)N(C)N(Cc3ccc(NCCN(C)CCO)c(F)c3F)C2=O)c(-c2cc(C(F)(F)F)ncn2)c1
InChIInChI=1S/C34H38F5N7O4/c1-20-6-8-23(22(16-20)25-17-26(34(37,38)39)42-19-41-25)43-31(49)27-30(48)33(10-4-5-11-33)45(3)46(32(27)50)18-21-7-9-24(29(36)28(21)35)40-12-13-44(2)14-15-47/h6-9,16-17,19,40,47-48H,4-5,10-15,18H2,1-3H3,(H,43,49)
InChIKeyUKBKWFQRHSCPOU-UHFFFAOYSA-N
XLogP5.04
TPSA134.16 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.71
LogP ≤ 55.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 7-[[2,3-difluoro-4-[2-[2-hydroxyethyl(methyl)amino]ethylamino]phenyl]methyl]-10-hydroxy-6-methyl-N-[4-methyl-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-8-oxo-6,7-diazaspiro[4.5]dec-9-ene-9-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[[2,3-difluoro-4-[2-[2-hydroxyethyl(methyl)amino]ethylamino]phenyl]methyl]-10-hydroxy-6-methyl-N-[4-methyl-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-8-oxo-6,7-diazaspiro[4.5]dec-9-ene-9-carboxamide?
The IUPAC name of 7-[[2,3-difluoro-4-[2-[2-hydroxyethyl(methyl)amino]ethylamino]phenyl]methyl]-10-hydroxy-6-methyl-N-[4-methyl-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-8-oxo-6,7-diazaspiro[4.5]dec-9-ene-9-carboxamide (CID 90433642) is 7-[[2,3-difluoro-4-[2-[2-hydroxyethyl(methyl)amino]ethylamino]phenyl]methyl]-10-hydroxy-6-methyl-N-[4-methyl-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-8-oxo-6,7-diazaspiro[4.5]dec-9-ene-9-carboxamide.
What is the SMILES notation for 7-[[2,3-difluoro-4-[2-[2-hydroxyethyl(methyl)amino]ethylamino]phenyl]methyl]-10-hydroxy-6-methyl-N-[4-methyl-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-8-oxo-6,7-diazaspiro[4.5]dec-9-ene-9-carboxamide?
The canonical SMILES for 7-[[2,3-difluoro-4-[2-[2-hydroxyethyl(methyl)amino]ethylamino]phenyl]methyl]-10-hydroxy-6-methyl-N-[4-methyl-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-8-oxo-6,7-diazaspiro[4.5]dec-9-ene-9-carboxamide is Cc1ccc(NC(=O)C2=C(O)C3(CCCC3)N(C)N(Cc3ccc(NCCN(C)CCO)c(F)c3F)C2=O)c(-c2cc(C(F)(F)F)ncn2)c1.
What is the InChIKey of 7-[[2,3-difluoro-4-[2-[2-hydroxyethyl(methyl)amino]ethylamino]phenyl]methyl]-10-hydroxy-6-methyl-N-[4-methyl-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-8-oxo-6,7-diazaspiro[4.5]dec-9-ene-9-carboxamide?
The InChIKey is UKBKWFQRHSCPOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38F5N7O4/c1-20-6-8-23(22(16-20)25-17-26(34(37,38)39)42-19-41-25)43-31(49)27-30(48)33(10-4-5-11-33)45(3)46(32(27)50)18-21-7-9-24(29(36)28(21)35)40-12-13-44(2)14-15-47/h6-9,16-17,19,40,47-48H,4-5,10-15,18H2,1-3H3,(H,43,49).
What are the key properties of 7-[[2,3-difluoro-4-[2-[2-hydroxyethyl(methyl)amino]ethylamino]phenyl]methyl]-10-hydroxy-6-methyl-N-[4-methyl-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-8-oxo-6,7-diazaspiro[4.5]dec-9-ene-9-carboxamide?
7-[[2,3-difluoro-4-[2-[2-hydroxyethyl(methyl)amino]ethylamino]phenyl]methyl]-10-hydroxy-6-methyl-N-[4-methyl-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-8-oxo-6,7-diazaspiro[4.5]dec-9-ene-9-carboxamide has a molecular weight of 703.71 g/mol, XLogP of 5.04, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[2,3-difluoro-4-[2-[2-hydroxyethyl(methyl)amino]ethylamino]phenyl]methyl]-10-hydroxy-6-methyl-N-[4-methyl-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-8-oxo-6,7-diazaspiro[4.5]dec-9-ene-9-carboxamide is sourced from PubChem (CID 90433642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).