5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6-[(E)-4-[(2R)-1-methylpyrrolidin-2-yl]-2-oxobut-3-enyl]-4-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)anilino]quinoline-3-carbonitrile

C37H37F2N9O3 — CID 163980633

IUPAC5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6-[(E)-4-[(2R)-1-methylpyrrolidin-2-yl]-2-oxobut-3-enyl]-4-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)anilino]quinoline-3-carbonitrile
SMILESCc1cc(Nc2c(C#N)cnc3ccc(CC(=O)/C=C/[C@H]4CCCN4C)c(O[C@@H]4CCN(C)CC4(F)F)c23)ccc1Oc1cc2ncnn2cn1
InChIInChI=1S/C37H37F2N9O3/c1-23-15-26(7-11-30(23)50-33-17-32-42-21-44-48(32)22-43-33)45-35-25(18-40)19-41-29-10-6-24(16-28(49)9-8-27-5-4-13-47(27)3)36(34(29)35)51-31-12-14-46(2)20-37(31,38)39/h6-11,15,17,19,21-22,27,31H,4-5,12-14,16,20H2,1-3H3,(H,41,45)/b9-8+/t27-,31-/m1/s1
InChIKeySYBKBJZSBDNNJT-DWIXAXGJSA-N
MW693.76 g/mol
LogP5.87
Rot. Bonds10

About 5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6-[(E)-4-[(2R)-1-methylpyrrolidin-2-yl]-2-oxobut-3-enyl]-4-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)anilino]quinoline-3-carbonitrile

5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6-[(E)-4-[(2R)-1-methylpyrrolidin-2-yl]-2-oxobut-3-enyl]-4-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)anilino]quinoline-3-carbonitrile (PubChem CID 163980633) has the molecular formula C37H37F2N9O3 and a molecular weight of 693.76 g/mol. Its IUPAC name is 5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6-[(E)-4-[(2R)-1-methylpyrrolidin-2-yl]-2-oxobut-3-enyl]-4-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)anilino]quinoline-3-carbonitrile.

Molecular Properties

Compound Name5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6-[(E)-4-[(2R)-1-methylpyrrolidin-2-yl]-2-oxobut-3-enyl]-4-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)anilino]quinoline-3-carbonitrile
PubChem CID163980633
Molecular FormulaC37H37F2N9O3
Molecular Weight693.76 g/mol
Exact Mass693.30
IUPAC Name5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6-[(E)-4-[(2R)-1-methylpyrrolidin-2-yl]-2-oxobut-3-enyl]-4-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)anilino]quinoline-3-carbonitrile
SMILESCc1cc(Nc2c(C#N)cnc3ccc(CC(=O)/C=C/[C@H]4CCCN4C)c(O[C@@H]4CCN(C)CC4(F)F)c23)ccc1Oc1cc2ncnn2cn1
InChIInChI=1S/C37H37F2N9O3/c1-23-15-26(7-11-30(23)50-33-17-32-42-21-44-48(32)22-43-33)45-35-25(18-40)19-41-29-10-6-24(16-28(49)9-8-27-5-4-13-47(27)3)36(34(29)35)51-31-12-14-46(2)20-37(31,38)39/h6-11,15,17,19,21-22,27,31H,4-5,12-14,16,20H2,1-3H3,(H,41,45)/b9-8+/t27-,31-/m1/s1
InChIKeySYBKBJZSBDNNJT-DWIXAXGJSA-N
XLogP5.87
TPSA133.80 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500693.76
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6-[(E)-4-[(2R)-1-methylpyrrolidin-2-yl]-2-oxobut-3-enyl]-4-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)anilino]quinoline-3-carbonitrile with MolForge

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Related Compounds

(E)-N-[3-cyano-4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinolin-6-yl]-3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-enamide
CID 137535296
N-[4-methyl-3-(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
CID 146555613
N-[4-methyl-3-(1-methyl-6-pyridin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl)oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
CID 146555677
(E)-N-[3-cyano-4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 168271897
5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine
CID 146240642
5-[(4S)-1-ethyl-3,3-difluoropiperidin-4-yl]oxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine
CID 146240651
5-[[(1S,5R)-8-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine
CID 146240745
5-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-7-fluoro-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine
CID 146241386
5-[(2S,4S)-5,5-difluoro-1,2-dimethylpiperidin-4-yl]oxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine
CID 146243560
5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-4-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazoline-4,7-diamine
CID 146250709
US11723908, Example 86
CID 146448631
US11723908, Example 78
CID 146448640

Frequently Asked Questions

What is the IUPAC name of 5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6-[(E)-4-[(2R)-1-methylpyrrolidin-2-yl]-2-oxobut-3-enyl]-4-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)anilino]quinoline-3-carbonitrile?
The IUPAC name of 5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6-[(E)-4-[(2R)-1-methylpyrrolidin-2-yl]-2-oxobut-3-enyl]-4-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)anilino]quinoline-3-carbonitrile (CID 163980633) is 5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6-[(E)-4-[(2R)-1-methylpyrrolidin-2-yl]-2-oxobut-3-enyl]-4-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)anilino]quinoline-3-carbonitrile.
What is the SMILES notation for 5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6-[(E)-4-[(2R)-1-methylpyrrolidin-2-yl]-2-oxobut-3-enyl]-4-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)anilino]quinoline-3-carbonitrile?
The canonical SMILES for 5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6-[(E)-4-[(2R)-1-methylpyrrolidin-2-yl]-2-oxobut-3-enyl]-4-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)anilino]quinoline-3-carbonitrile is Cc1cc(Nc2c(C#N)cnc3ccc(CC(=O)/C=C/[C@H]4CCCN4C)c(O[C@@H]4CCN(C)CC4(F)F)c23)ccc1Oc1cc2ncnn2cn1.
What is the InChIKey of 5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6-[(E)-4-[(2R)-1-methylpyrrolidin-2-yl]-2-oxobut-3-enyl]-4-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)anilino]quinoline-3-carbonitrile?
The InChIKey is SYBKBJZSBDNNJT-DWIXAXGJSA-N. The full InChI is InChI=1S/C37H37F2N9O3/c1-23-15-26(7-11-30(23)50-33-17-32-42-21-44-48(32)22-43-33)45-35-25(18-40)19-41-29-10-6-24(16-28(49)9-8-27-5-4-13-47(27)3)36(34(29)35)51-31-12-14-46(2)20-37(31,38)39/h6-11,15,17,19,21-22,27,31H,4-5,12-14,16,20H2,1-3H3,(H,41,45)/b9-8+/t27-,31-/m1/s1.
What are the key properties of 5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6-[(E)-4-[(2R)-1-methylpyrrolidin-2-yl]-2-oxobut-3-enyl]-4-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)anilino]quinoline-3-carbonitrile?
5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6-[(E)-4-[(2R)-1-methylpyrrolidin-2-yl]-2-oxobut-3-enyl]-4-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)anilino]quinoline-3-carbonitrile has a molecular weight of 693.76 g/mol, XLogP of 5.87, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6-[(E)-4-[(2R)-1-methylpyrrolidin-2-yl]-2-oxobut-3-enyl]-4-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)anilino]quinoline-3-carbonitrile is sourced from PubChem (CID 163980633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).