(14E)-13-(dimethylamino)-6-fluoro-20-methylidene-16-oxo-9-(trifluoromethyl)-10,11,17-triazapentacyclo[15.6.1.18,11.02,7.019,23]pentacosa-2(7),3,5,8(25),9,14,19(23),21-octaene-21-carbonitrile

C27H23F4N5O — CID 166491386

IUPAC(14E)-13-(dimethylamino)-6-fluoro-20-methylidene-16-oxo-9-(trifluoromethyl)-10,11,17-triazapentacyclo[15.6.1.18,11.02,7.019,23]pentacosa-2(7),3,5,8(25),9,14,19(23),21-octaene-21-carbonitrile
SMILESC=C1C(C#N)=CC2=C1CN1CC2c2cccc(F)c2-c2cn(nc2C(F)(F)F)CC(N(C)C)/C=C/C1=O
InChIInChI=1S/C27H23F4N5O/c1-15-16(10-32)9-19-20(15)12-35-13-21(19)18-5-4-6-23(28)25(18)22-14-36(33-26(22)27(29,30)31)11-17(34(2)3)7-8-24(35)37/h4-9,14,17,21H,1,11-13H2,2-3H3/b8-7+
InChIKeyKTKUUSQWVLFVIN-BQYQJAHWSA-N
MW509.51 g/mol
LogP4.45
Rot. Bonds1

About (14E)-13-(dimethylamino)-6-fluoro-20-methylidene-16-oxo-9-(trifluoromethyl)-10,11,17-triazapentacyclo[15.6.1.18,11.02,7.019,23]pentacosa-2(7),3,5,8(25),9,14,19(23),21-octaene-21-carbonitrile

(14E)-13-(dimethylamino)-6-fluoro-20-methylidene-16-oxo-9-(trifluoromethyl)-10,11,17-triazapentacyclo[15.6.1.18,11.02,7.019,23]pentacosa-2(7),3,5,8(25),9,14,19(23),21-octaene-21-carbonitrile (PubChem CID 166491386) has the molecular formula C27H23F4N5O and a molecular weight of 509.51 g/mol. Its IUPAC name is (14E)-13-(dimethylamino)-6-fluoro-20-methylidene-16-oxo-9-(trifluoromethyl)-10,11,17-triazapentacyclo[15.6.1.18,11.02,7.019,23]pentacosa-2(7),3,5,8(25),9,14,19(23),21-octaene-21-carbonitrile.

Molecular Properties

Compound Name(14E)-13-(dimethylamino)-6-fluoro-20-methylidene-16-oxo-9-(trifluoromethyl)-10,11,17-triazapentacyclo[15.6.1.18,11.02,7.019,23]pentacosa-2(7),3,5,8(25),9,14,19(23),21-octaene-21-carbonitrile
PubChem CID166491386
Molecular FormulaC27H23F4N5O
Molecular Weight509.51 g/mol
Exact Mass509.18
IUPAC Name(14E)-13-(dimethylamino)-6-fluoro-20-methylidene-16-oxo-9-(trifluoromethyl)-10,11,17-triazapentacyclo[15.6.1.18,11.02,7.019,23]pentacosa-2(7),3,5,8(25),9,14,19(23),21-octaene-21-carbonitrile
SMILESC=C1C(C#N)=CC2=C1CN1CC2c2cccc(F)c2-c2cn(nc2C(F)(F)F)CC(N(C)C)/C=C/C1=O
InChIInChI=1S/C27H23F4N5O/c1-15-16(10-32)9-19-20(15)12-35-13-21(19)18-5-4-6-23(28)25(18)22-14-36(33-26(22)27(29,30)31)11-17(34(2)3)7-8-24(35)37/h4-9,14,17,21H,1,11-13H2,2-3H3/b8-7+
InChIKeyKTKUUSQWVLFVIN-BQYQJAHWSA-N
XLogP4.45
TPSA65.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.51
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (14E)-13-(dimethylamino)-6-fluoro-20-methylidene-16-oxo-9-(trifluoromethyl)-10,11,17-triazapentacyclo[15.6.1.18,11.02,7.019,23]pentacosa-2(7),3,5,8(25),9,14,19(23),21-octaene-21-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (14E)-13-(dimethylamino)-6-fluoro-20-methylidene-16-oxo-9-(trifluoromethyl)-10,11,17-triazapentacyclo[15.6.1.18,11.02,7.019,23]pentacosa-2(7),3,5,8(25),9,14,19(23),21-octaene-21-carbonitrile?
The IUPAC name of (14E)-13-(dimethylamino)-6-fluoro-20-methylidene-16-oxo-9-(trifluoromethyl)-10,11,17-triazapentacyclo[15.6.1.18,11.02,7.019,23]pentacosa-2(7),3,5,8(25),9,14,19(23),21-octaene-21-carbonitrile (CID 166491386) is (14E)-13-(dimethylamino)-6-fluoro-20-methylidene-16-oxo-9-(trifluoromethyl)-10,11,17-triazapentacyclo[15.6.1.18,11.02,7.019,23]pentacosa-2(7),3,5,8(25),9,14,19(23),21-octaene-21-carbonitrile.
What is the SMILES notation for (14E)-13-(dimethylamino)-6-fluoro-20-methylidene-16-oxo-9-(trifluoromethyl)-10,11,17-triazapentacyclo[15.6.1.18,11.02,7.019,23]pentacosa-2(7),3,5,8(25),9,14,19(23),21-octaene-21-carbonitrile?
The canonical SMILES for (14E)-13-(dimethylamino)-6-fluoro-20-methylidene-16-oxo-9-(trifluoromethyl)-10,11,17-triazapentacyclo[15.6.1.18,11.02,7.019,23]pentacosa-2(7),3,5,8(25),9,14,19(23),21-octaene-21-carbonitrile is C=C1C(C#N)=CC2=C1CN1CC2c2cccc(F)c2-c2cn(nc2C(F)(F)F)CC(N(C)C)/C=C/C1=O.
What is the InChIKey of (14E)-13-(dimethylamino)-6-fluoro-20-methylidene-16-oxo-9-(trifluoromethyl)-10,11,17-triazapentacyclo[15.6.1.18,11.02,7.019,23]pentacosa-2(7),3,5,8(25),9,14,19(23),21-octaene-21-carbonitrile?
The InChIKey is KTKUUSQWVLFVIN-BQYQJAHWSA-N. The full InChI is InChI=1S/C27H23F4N5O/c1-15-16(10-32)9-19-20(15)12-35-13-21(19)18-5-4-6-23(28)25(18)22-14-36(33-26(22)27(29,30)31)11-17(34(2)3)7-8-24(35)37/h4-9,14,17,21H,1,11-13H2,2-3H3/b8-7+.
What are the key properties of (14E)-13-(dimethylamino)-6-fluoro-20-methylidene-16-oxo-9-(trifluoromethyl)-10,11,17-triazapentacyclo[15.6.1.18,11.02,7.019,23]pentacosa-2(7),3,5,8(25),9,14,19(23),21-octaene-21-carbonitrile?
(14E)-13-(dimethylamino)-6-fluoro-20-methylidene-16-oxo-9-(trifluoromethyl)-10,11,17-triazapentacyclo[15.6.1.18,11.02,7.019,23]pentacosa-2(7),3,5,8(25),9,14,19(23),21-octaene-21-carbonitrile has a molecular weight of 509.51 g/mol, XLogP of 4.45, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (14E)-13-(dimethylamino)-6-fluoro-20-methylidene-16-oxo-9-(trifluoromethyl)-10,11,17-triazapentacyclo[15.6.1.18,11.02,7.019,23]pentacosa-2(7),3,5,8(25),9,14,19(23),21-octaene-21-carbonitrile is sourced from PubChem (CID 166491386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).