3-(2,2-difluoroethyl)-13-fluoro-9-N,5,16-trimethyl-8-(methylaminomethylidene)-17-oxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaene-9,19-diamine

C25H29F3N6O — CID 163657585

IUPAC3-(2,2-difluoroethyl)-13-fluoro-9-N,5,16-trimethyl-8-(methylaminomethylidene)-17-oxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaene-9,19-diamine
SMILESCNC=C1Cc2c(c(CC(F)F)nn2C)-c2cnc(N)c(c2)OC(C)c2cc(F)ccc2C1NC
InChIInChI=1S/C25H29F3N6O/c1-13-18-9-16(26)5-6-17(18)24(31-3)15(11-30-2)7-20-23(19(10-22(27)28)33-34(20)4)14-8-21(35-13)25(29)32-12-14/h5-6,8-9,11-13,22,24,30-31H,7,10H2,1-4H3,(H2,29,32)
InChIKeyIRPGHBKCGSEKBS-UHFFFAOYSA-N
MW486.54 g/mol
LogP4.07
Rot. Bonds4

About 3-(2,2-difluoroethyl)-13-fluoro-9-N,5,16-trimethyl-8-(methylaminomethylidene)-17-oxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaene-9,19-diamine

3-(2,2-difluoroethyl)-13-fluoro-9-N,5,16-trimethyl-8-(methylaminomethylidene)-17-oxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaene-9,19-diamine (PubChem CID 163657585) has the molecular formula C25H29F3N6O and a molecular weight of 486.54 g/mol. Its IUPAC name is 3-(2,2-difluoroethyl)-13-fluoro-9-N,5,16-trimethyl-8-(methylaminomethylidene)-17-oxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaene-9,19-diamine.

Molecular Properties

Compound Name3-(2,2-difluoroethyl)-13-fluoro-9-N,5,16-trimethyl-8-(methylaminomethylidene)-17-oxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaene-9,19-diamine
PubChem CID163657585
Molecular FormulaC25H29F3N6O
Molecular Weight486.54 g/mol
Exact Mass486.24
IUPAC Name3-(2,2-difluoroethyl)-13-fluoro-9-N,5,16-trimethyl-8-(methylaminomethylidene)-17-oxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaene-9,19-diamine
SMILESCNC=C1Cc2c(c(CC(F)F)nn2C)-c2cnc(N)c(c2)OC(C)c2cc(F)ccc2C1NC
InChIInChI=1S/C25H29F3N6O/c1-13-18-9-16(26)5-6-17(18)24(31-3)15(11-30-2)7-20-23(19(10-22(27)28)33-34(20)4)14-8-21(35-13)25(29)32-12-14/h5-6,8-9,11-13,22,24,30-31H,7,10H2,1-4H3,(H2,29,32)
InChIKeyIRPGHBKCGSEKBS-UHFFFAOYSA-N
XLogP4.07
TPSA90.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.54
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-(2,2-difluoroethyl)-13-fluoro-9-N,5,16-trimethyl-8-(methylaminomethylidene)-17-oxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaene-9,19-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethyl)-13-fluoro-9-N,5,16-trimethyl-8-(methylaminomethylidene)-17-oxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaene-9,19-diamine?
The IUPAC name of 3-(2,2-difluoroethyl)-13-fluoro-9-N,5,16-trimethyl-8-(methylaminomethylidene)-17-oxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaene-9,19-diamine (CID 163657585) is 3-(2,2-difluoroethyl)-13-fluoro-9-N,5,16-trimethyl-8-(methylaminomethylidene)-17-oxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaene-9,19-diamine.
What is the SMILES notation for 3-(2,2-difluoroethyl)-13-fluoro-9-N,5,16-trimethyl-8-(methylaminomethylidene)-17-oxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaene-9,19-diamine?
The canonical SMILES for 3-(2,2-difluoroethyl)-13-fluoro-9-N,5,16-trimethyl-8-(methylaminomethylidene)-17-oxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaene-9,19-diamine is CNC=C1Cc2c(c(CC(F)F)nn2C)-c2cnc(N)c(c2)OC(C)c2cc(F)ccc2C1NC.
What is the InChIKey of 3-(2,2-difluoroethyl)-13-fluoro-9-N,5,16-trimethyl-8-(methylaminomethylidene)-17-oxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaene-9,19-diamine?
The InChIKey is IRPGHBKCGSEKBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N6O/c1-13-18-9-16(26)5-6-17(18)24(31-3)15(11-30-2)7-20-23(19(10-22(27)28)33-34(20)4)14-8-21(35-13)25(29)32-12-14/h5-6,8-9,11-13,22,24,30-31H,7,10H2,1-4H3,(H2,29,32).
What are the key properties of 3-(2,2-difluoroethyl)-13-fluoro-9-N,5,16-trimethyl-8-(methylaminomethylidene)-17-oxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaene-9,19-diamine?
3-(2,2-difluoroethyl)-13-fluoro-9-N,5,16-trimethyl-8-(methylaminomethylidene)-17-oxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaene-9,19-diamine has a molecular weight of 486.54 g/mol, XLogP of 4.07, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroethyl)-13-fluoro-9-N,5,16-trimethyl-8-(methylaminomethylidene)-17-oxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaene-9,19-diamine is sourced from PubChem (CID 163657585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).