(5R,11R)-N-(3-cyano-4-fluorophenyl)-14,14-difluoro-11-(2-hydroxypropan-2-yl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide

C23H26F3N5O2 — CID 155341251

IUPAC(5R,11R)-N-(3-cyano-4-fluorophenyl)-14,14-difluoro-11-(2-hydroxypropan-2-yl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
SMILESC[C@@H]1Cc2nn3c(c2CN1C(=O)Nc1ccc(F)c(C#N)c1)C(F)(F)CC[C@@H](C(C)(C)O)C3
InChIInChI=1S/C23H26F3N5O2/c1-13-8-19-17(12-30(13)21(32)28-16-4-5-18(24)14(9-16)10-27)20-23(25,26)7-6-15(22(2,3)33)11-31(20)29-19/h4-5,9,13,15,33H,6-8,11-12H2,1-3H3,(H,28,32)/t13-,15-/m1/s1
InChIKeyBNLZOLADYGZIAK-UKRRQHHQSA-N
MW461.49 g/mol
LogP4.15
Rot. Bonds2

About (5R,11R)-N-(3-cyano-4-fluorophenyl)-14,14-difluoro-11-(2-hydroxypropan-2-yl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide

(5R,11R)-N-(3-cyano-4-fluorophenyl)-14,14-difluoro-11-(2-hydroxypropan-2-yl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide (PubChem CID 155341251) has the molecular formula C23H26F3N5O2 and a molecular weight of 461.49 g/mol. Its IUPAC name is (5R,11R)-N-(3-cyano-4-fluorophenyl)-14,14-difluoro-11-(2-hydroxypropan-2-yl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide.

Molecular Properties

Compound Name(5R,11R)-N-(3-cyano-4-fluorophenyl)-14,14-difluoro-11-(2-hydroxypropan-2-yl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
PubChem CID155341251
Molecular FormulaC23H26F3N5O2
Molecular Weight461.49 g/mol
Exact Mass461.20
IUPAC Name(5R,11R)-N-(3-cyano-4-fluorophenyl)-14,14-difluoro-11-(2-hydroxypropan-2-yl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
SMILESC[C@@H]1Cc2nn3c(c2CN1C(=O)Nc1ccc(F)c(C#N)c1)C(F)(F)CC[C@@H](C(C)(C)O)C3
InChIInChI=1S/C23H26F3N5O2/c1-13-8-19-17(12-30(13)21(32)28-16-4-5-18(24)14(9-16)10-27)20-23(25,26)7-6-15(22(2,3)33)11-31(20)29-19/h4-5,9,13,15,33H,6-8,11-12H2,1-3H3,(H,28,32)/t13-,15-/m1/s1
InChIKeyBNLZOLADYGZIAK-UKRRQHHQSA-N
XLogP4.15
TPSA94.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.49
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (5R,11R)-N-(3-cyano-4-fluorophenyl)-14,14-difluoro-11-(2-hydroxypropan-2-yl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,11R)-N-(3-cyano-4-fluorophenyl)-14,14-difluoro-11-(2-hydroxypropan-2-yl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
The IUPAC name of (5R,11R)-N-(3-cyano-4-fluorophenyl)-14,14-difluoro-11-(2-hydroxypropan-2-yl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide (CID 155341251) is (5R,11R)-N-(3-cyano-4-fluorophenyl)-14,14-difluoro-11-(2-hydroxypropan-2-yl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide.
What is the SMILES notation for (5R,11R)-N-(3-cyano-4-fluorophenyl)-14,14-difluoro-11-(2-hydroxypropan-2-yl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
The canonical SMILES for (5R,11R)-N-(3-cyano-4-fluorophenyl)-14,14-difluoro-11-(2-hydroxypropan-2-yl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide is C[C@@H]1Cc2nn3c(c2CN1C(=O)Nc1ccc(F)c(C#N)c1)C(F)(F)CC[C@@H](C(C)(C)O)C3.
What is the InChIKey of (5R,11R)-N-(3-cyano-4-fluorophenyl)-14,14-difluoro-11-(2-hydroxypropan-2-yl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
The InChIKey is BNLZOLADYGZIAK-UKRRQHHQSA-N. The full InChI is InChI=1S/C23H26F3N5O2/c1-13-8-19-17(12-30(13)21(32)28-16-4-5-18(24)14(9-16)10-27)20-23(25,26)7-6-15(22(2,3)33)11-31(20)29-19/h4-5,9,13,15,33H,6-8,11-12H2,1-3H3,(H,28,32)/t13-,15-/m1/s1.
What are the key properties of (5R,11R)-N-(3-cyano-4-fluorophenyl)-14,14-difluoro-11-(2-hydroxypropan-2-yl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
(5R,11R)-N-(3-cyano-4-fluorophenyl)-14,14-difluoro-11-(2-hydroxypropan-2-yl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide has a molecular weight of 461.49 g/mol, XLogP of 4.15, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,11R)-N-(3-cyano-4-fluorophenyl)-14,14-difluoro-11-(2-hydroxypropan-2-yl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide is sourced from PubChem (CID 155341251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).