6-[[2,3-difluoro-4-(pyrrolidin-2-ylmethoxy)phenyl]methyl]-9-hydroxy-5-methyl-7-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-5,6-diazaspiro[3.5]non-8-ene-8-carboxamide;hydrochloride

C33H31ClF8N6O4 — CID 118624407

IUPAC6-[[2,3-difluoro-4-(pyrrolidin-2-ylmethoxy)phenyl]methyl]-9-hydroxy-5-methyl-7-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-5,6-diazaspiro[3.5]non-8-ene-8-carboxamide;hydrochloride
SMILESCN1N(Cc2ccc(OCC3CCCN3)c(F)c2F)C(=O)C(C(=O)Nc2ccc(C(F)(F)F)cc2-c2cc(C(F)(F)F)ncn2)=C(O)C12CCC2.Cl
InChIInChI=1S/C33H30F8N6O4.ClH/c1-46-31(9-3-10-31)28(48)25(30(50)47(46)14-17-5-8-23(27(35)26(17)34)51-15-19-4-2-11-42-19)29(49)45-21-7-6-18(32(36,37)38)12-20(21)22-13-24(33(39,40)41)44-16-43-22;/h5-8,12-13,16,19,42,48H,2-4,9-11,14-15H2,1H3,(H,45,49);1H
InChIKeyGOSNDKUEIOWPBE-UHFFFAOYSA-N
MW763.09 g/mol
LogP6.57
Rot. Bonds8

About 6-[[2,3-difluoro-4-(pyrrolidin-2-ylmethoxy)phenyl]methyl]-9-hydroxy-5-methyl-7-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-5,6-diazaspiro[3.5]non-8-ene-8-carboxamide;hydrochloride

6-[[2,3-difluoro-4-(pyrrolidin-2-ylmethoxy)phenyl]methyl]-9-hydroxy-5-methyl-7-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-5,6-diazaspiro[3.5]non-8-ene-8-carboxamide;hydrochloride (PubChem CID 118624407) has the molecular formula C33H31ClF8N6O4 and a molecular weight of 763.09 g/mol. Its IUPAC name is 6-[[2,3-difluoro-4-(pyrrolidin-2-ylmethoxy)phenyl]methyl]-9-hydroxy-5-methyl-7-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-5,6-diazaspiro[3.5]non-8-ene-8-carboxamide;hydrochloride.

Molecular Properties

Compound Name6-[[2,3-difluoro-4-(pyrrolidin-2-ylmethoxy)phenyl]methyl]-9-hydroxy-5-methyl-7-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-5,6-diazaspiro[3.5]non-8-ene-8-carboxamide;hydrochloride
PubChem CID118624407
Molecular FormulaC33H31ClF8N6O4
Molecular Weight763.09 g/mol
Exact Mass762.20
IUPAC Name6-[[2,3-difluoro-4-(pyrrolidin-2-ylmethoxy)phenyl]methyl]-9-hydroxy-5-methyl-7-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-5,6-diazaspiro[3.5]non-8-ene-8-carboxamide;hydrochloride
SMILESCN1N(Cc2ccc(OCC3CCCN3)c(F)c2F)C(=O)C(C(=O)Nc2ccc(C(F)(F)F)cc2-c2cc(C(F)(F)F)ncn2)=C(O)C12CCC2.Cl
InChIInChI=1S/C33H30F8N6O4.ClH/c1-46-31(9-3-10-31)28(48)25(30(50)47(46)14-17-5-8-23(27(35)26(17)34)51-15-19-4-2-11-42-19)29(49)45-21-7-6-18(32(36,37)38)12-20(21)22-13-24(33(39,40)41)44-16-43-22;/h5-8,12-13,16,19,42,48H,2-4,9-11,14-15H2,1H3,(H,45,49);1H
InChIKeyGOSNDKUEIOWPBE-UHFFFAOYSA-N
XLogP6.57
TPSA119.92 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.09
LogP ≤ 56.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-[[2,3-difluoro-4-(pyrrolidin-2-ylmethoxy)phenyl]methyl]-9-hydroxy-5-methyl-7-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-5,6-diazaspiro[3.5]non-8-ene-8-carboxamide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[2,3-difluoro-4-(pyrrolidin-2-ylmethoxy)phenyl]methyl]-9-hydroxy-5-methyl-7-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-5,6-diazaspiro[3.5]non-8-ene-8-carboxamide;hydrochloride?
The IUPAC name of 6-[[2,3-difluoro-4-(pyrrolidin-2-ylmethoxy)phenyl]methyl]-9-hydroxy-5-methyl-7-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-5,6-diazaspiro[3.5]non-8-ene-8-carboxamide;hydrochloride (CID 118624407) is 6-[[2,3-difluoro-4-(pyrrolidin-2-ylmethoxy)phenyl]methyl]-9-hydroxy-5-methyl-7-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-5,6-diazaspiro[3.5]non-8-ene-8-carboxamide;hydrochloride.
What is the SMILES notation for 6-[[2,3-difluoro-4-(pyrrolidin-2-ylmethoxy)phenyl]methyl]-9-hydroxy-5-methyl-7-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-5,6-diazaspiro[3.5]non-8-ene-8-carboxamide;hydrochloride?
The canonical SMILES for 6-[[2,3-difluoro-4-(pyrrolidin-2-ylmethoxy)phenyl]methyl]-9-hydroxy-5-methyl-7-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-5,6-diazaspiro[3.5]non-8-ene-8-carboxamide;hydrochloride is CN1N(Cc2ccc(OCC3CCCN3)c(F)c2F)C(=O)C(C(=O)Nc2ccc(C(F)(F)F)cc2-c2cc(C(F)(F)F)ncn2)=C(O)C12CCC2.Cl.
What is the InChIKey of 6-[[2,3-difluoro-4-(pyrrolidin-2-ylmethoxy)phenyl]methyl]-9-hydroxy-5-methyl-7-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-5,6-diazaspiro[3.5]non-8-ene-8-carboxamide;hydrochloride?
The InChIKey is GOSNDKUEIOWPBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30F8N6O4.ClH/c1-46-31(9-3-10-31)28(48)25(30(50)47(46)14-17-5-8-23(27(35)26(17)34)51-15-19-4-2-11-42-19)29(49)45-21-7-6-18(32(36,37)38)12-20(21)22-13-24(33(39,40)41)44-16-43-22;/h5-8,12-13,16,19,42,48H,2-4,9-11,14-15H2,1H3,(H,45,49);1H.
What are the key properties of 6-[[2,3-difluoro-4-(pyrrolidin-2-ylmethoxy)phenyl]methyl]-9-hydroxy-5-methyl-7-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-5,6-diazaspiro[3.5]non-8-ene-8-carboxamide;hydrochloride?
6-[[2,3-difluoro-4-(pyrrolidin-2-ylmethoxy)phenyl]methyl]-9-hydroxy-5-methyl-7-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-5,6-diazaspiro[3.5]non-8-ene-8-carboxamide;hydrochloride has a molecular weight of 763.09 g/mol, XLogP of 6.57, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2,3-difluoro-4-(pyrrolidin-2-ylmethoxy)phenyl]methyl]-9-hydroxy-5-methyl-7-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-5,6-diazaspiro[3.5]non-8-ene-8-carboxamide;hydrochloride is sourced from PubChem (CID 118624407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).