(11R)-N-(3-cyano-4-fluorophenyl)-11-(2,2-difluoroethoxy)-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide

C21H20F5N5O2 — CID 155341459

IUPAC(11R)-N-(3-cyano-4-fluorophenyl)-11-(2,2-difluoroethoxy)-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
SMILESN#Cc1cc(NC(=O)N2CCc3nn4c(c3C2)C(F)(F)CC[C@@H](OCC(F)F)C4)ccc1F
InChIInChI=1S/C21H20F5N5O2/c22-16-2-1-13(7-12(16)8-27)28-20(32)30-6-4-17-15(10-30)19-21(25,26)5-3-14(9-31(19)29-17)33-11-18(23)24/h1-2,7,14,18H,3-6,9-11H2,(H,28,32)/t14-/m1/s1
InChIKeyVVYXODHDIIOTPP-CQSZACIVSA-N
MW469.41 g/mol
LogP4.02
Rot. Bonds4

About (11R)-N-(3-cyano-4-fluorophenyl)-11-(2,2-difluoroethoxy)-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide

(11R)-N-(3-cyano-4-fluorophenyl)-11-(2,2-difluoroethoxy)-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide (PubChem CID 155341459) has the molecular formula C21H20F5N5O2 and a molecular weight of 469.41 g/mol. Its IUPAC name is (11R)-N-(3-cyano-4-fluorophenyl)-11-(2,2-difluoroethoxy)-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide.

Molecular Properties

Compound Name(11R)-N-(3-cyano-4-fluorophenyl)-11-(2,2-difluoroethoxy)-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
PubChem CID155341459
Molecular FormulaC21H20F5N5O2
Molecular Weight469.41 g/mol
Exact Mass469.15
IUPAC Name(11R)-N-(3-cyano-4-fluorophenyl)-11-(2,2-difluoroethoxy)-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
SMILESN#Cc1cc(NC(=O)N2CCc3nn4c(c3C2)C(F)(F)CC[C@@H](OCC(F)F)C4)ccc1F
InChIInChI=1S/C21H20F5N5O2/c22-16-2-1-13(7-12(16)8-27)28-20(32)30-6-4-17-15(10-30)19-21(25,26)5-3-14(9-31(19)29-17)33-11-18(23)24/h1-2,7,14,18H,3-6,9-11H2,(H,28,32)/t14-/m1/s1
InChIKeyVVYXODHDIIOTPP-CQSZACIVSA-N
XLogP4.02
TPSA83.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.41
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(5R,11R)-N-(3-cyano-4-fluoro-phenyl)-14,14-difluoro-11-(1-hydroxy-1-methyl-ethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 155341251
N-(3-cyano-4-fluoro-phenyl)-11-(cyanomethyl)-14,14-difluoro-11-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 155341285
(5R,11S)-N-(3-cyano-4-fluoro-phenyl)-14,14-difluoro-11-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 155341316
N-(3-cyano-4-fluoro-phenyl)-11,14,14-trifluoro-11-(hydroxymethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 155341343
(5R,12R)-N-(3-cyano-4-fluoro-phenyl)-14,14-difluoro-12-(fluoromethyl)-12-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 155341371
N-(3-cyano-4-fluorophenyl)-14,14-difluoro-11-[[(2,2,2-trifluoroacetyl)amino]methyl]-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 155341390
(11S)-11-(2,2-difluoroethoxymethyl)-14,14-difluoro-N-[4-fluoro-3-(trifluoromethyl)phenyl]-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 155341398
(5R,12S)-N-(3-cyano-4-fluorophenyl)-14,14-difluoro-12-(fluoromethyl)-12-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 155341419
(5R,11S)-14,14-difluoro-N-[4-fluoro-3-(trifluoromethyl)phenyl]-11-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 155341448
(5R,11R)-N-(3-cyano-4-fluoro-phenyl)-14,14-difluoro-11-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 155341449
(12S)-N-(3-cyano-4-fluoro-phenyl)-14,14-difluoro-12-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 155341464
(11R)-N-(3-cyano-4-fluoro-phenyl)-11-ethyl-14,14-difluoro-11-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 155341474

Frequently Asked Questions

What is the IUPAC name of (11R)-N-(3-cyano-4-fluorophenyl)-11-(2,2-difluoroethoxy)-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
The IUPAC name of (11R)-N-(3-cyano-4-fluorophenyl)-11-(2,2-difluoroethoxy)-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide (CID 155341459) is (11R)-N-(3-cyano-4-fluorophenyl)-11-(2,2-difluoroethoxy)-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide.
What is the SMILES notation for (11R)-N-(3-cyano-4-fluorophenyl)-11-(2,2-difluoroethoxy)-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
The canonical SMILES for (11R)-N-(3-cyano-4-fluorophenyl)-11-(2,2-difluoroethoxy)-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide is N#Cc1cc(NC(=O)N2CCc3nn4c(c3C2)C(F)(F)CC[C@@H](OCC(F)F)C4)ccc1F.
What is the InChIKey of (11R)-N-(3-cyano-4-fluorophenyl)-11-(2,2-difluoroethoxy)-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
The InChIKey is VVYXODHDIIOTPP-CQSZACIVSA-N. The full InChI is InChI=1S/C21H20F5N5O2/c22-16-2-1-13(7-12(16)8-27)28-20(32)30-6-4-17-15(10-30)19-21(25,26)5-3-14(9-31(19)29-17)33-11-18(23)24/h1-2,7,14,18H,3-6,9-11H2,(H,28,32)/t14-/m1/s1.
What are the key properties of (11R)-N-(3-cyano-4-fluorophenyl)-11-(2,2-difluoroethoxy)-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
(11R)-N-(3-cyano-4-fluorophenyl)-11-(2,2-difluoroethoxy)-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide has a molecular weight of 469.41 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-N-(3-cyano-4-fluorophenyl)-11-(2,2-difluoroethoxy)-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide is sourced from PubChem (CID 155341459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).