(5R,12R)-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

C21H21F4N5O2 — CID 155341371

IUPAC(5R,12R)-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
SMILESC[C@@H]1Cc2nn3c(c2CN1C(=O)Nc1ccc(F)c(C#N)c1)C(F)(F)C[C@@](O)(CF)CC3
InChIInChI=1S/C21H21F4N5O2/c1-12-6-17-15(18-21(24,25)10-20(32,11-22)4-5-30(18)28-17)9-29(12)19(31)27-14-2-3-16(23)13(7-14)8-26/h2-3,7,12,32H,4-6,9-11H2,1H3,(H,27,31)/t12-,20-/m1/s1
InChIKeyIXVHOZUDEVFJAY-MPBGBICISA-N
MW451.42 g/mol
LogP3.46
Rot. Bonds2

About (5R,12R)-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

(5R,12R)-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 (PubChem CID 155341371) has the molecular formula C21H21F4N5O2 and a molecular weight of 451.42 g/mol. Its IUPAC name is (5R,12R)-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.

Molecular Properties

Compound Name(5R,12R)-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
PubChem CID155341371
Molecular FormulaC21H21F4N5O2
Molecular Weight451.42 g/mol
Exact Mass451.16
IUPAC Name(5R,12R)-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
SMILESC[C@@H]1Cc2nn3c(c2CN1C(=O)Nc1ccc(F)c(C#N)c1)C(F)(F)C[C@@](O)(CF)CC3
InChIInChI=1S/C21H21F4N5O2/c1-12-6-17-15(18-21(24,25)10-20(32,11-22)4-5-30(18)28-17)9-29(12)19(31)27-14-2-3-16(23)13(7-14)8-26/h2-3,7,12,32H,4-6,9-11H2,1H3,(H,27,31)/t12-,20-/m1/s1
InChIKeyIXVHOZUDEVFJAY-MPBGBICISA-N
XLogP3.46
TPSA94.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.42
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (5R,12R)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,12R)-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?
The IUPAC name of (5R,12R)-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 155341371) is (5R,12R)-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.
What is the SMILES notation for (5R,12R)-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?
The canonical SMILES for (5R,12R)-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 is C[C@@H]1Cc2nn3c(c2CN1C(=O)Nc1ccc(F)c(C#N)c1)C(F)(F)C[C@@](O)(CF)CC3.
What is the InChIKey of (5R,12R)-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?
The InChIKey is IXVHOZUDEVFJAY-MPBGBICISA-N. The full InChI is InChI=1S/C21H21F4N5O2/c1-12-6-17-15(18-21(24,25)10-20(32,11-22)4-5-30(18)28-17)9-29(12)19(31)27-14-2-3-16(23)13(7-14)8-26/h2-3,7,12,32H,4-6,9-11H2,1H3,(H,27,31)/t12-,20-/m1/s1.
What are the key properties of (5R,12R)-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?
(5R,12R)-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 has a molecular weight of 451.42 g/mol, XLogP of 3.46, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,12R)-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 is sourced from PubChem (CID 155341371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).