5-[[[(5R,12R)-14,14-difluoro-12-(fluoromethyl)-12-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-4-yl]-hydroxymethyl]amino]-2-fluorobenzonitrile

C21H23F4N5O2 — CID 155353000

IUPAC5-[[[(5R,12R)-14,14-difluoro-12-(fluoromethyl)-12-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-4-yl]-hydroxymethyl]amino]-2-fluorobenzonitrile
SMILESC[C@@H]1Cc2nn3c(c2CN1C(O)Nc1ccc(F)c(C#N)c1)C(F)(F)C[C@@](O)(CF)CC3
InChIInChI=1S/C21H23F4N5O2/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/h2-3,7,12,19,27,31-32H,4-6,9-11H2,1H3/t12-,19?,20-/m1/s1
InChIKeyBZYKXCFKCCOQCX-YVWJQDNMSA-N
MW453.44 g/mol
LogP2.61
Rot. Bonds4

About 5-[[[(5R,12R)-14,14-difluoro-12-(fluoromethyl)-12-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-4-yl]-hydroxymethyl]amino]-2-fluorobenzonitrile

5-[[[(5R,12R)-14,14-difluoro-12-(fluoromethyl)-12-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-4-yl]-hydroxymethyl]amino]-2-fluorobenzonitrile (PubChem CID 155353000) has the molecular formula C21H23F4N5O2 and a molecular weight of 453.44 g/mol. Its IUPAC name is 5-[[[(5R,12R)-14,14-difluoro-12-(fluoromethyl)-12-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-4-yl]-hydroxymethyl]amino]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[[[(5R,12R)-14,14-difluoro-12-(fluoromethyl)-12-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-4-yl]-hydroxymethyl]amino]-2-fluorobenzonitrile
PubChem CID155353000
Molecular FormulaC21H23F4N5O2
Molecular Weight453.44 g/mol
Exact Mass453.18
IUPAC Name5-[[[(5R,12R)-14,14-difluoro-12-(fluoromethyl)-12-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-4-yl]-hydroxymethyl]amino]-2-fluorobenzonitrile
SMILESC[C@@H]1Cc2nn3c(c2CN1C(O)Nc1ccc(F)c(C#N)c1)C(F)(F)C[C@@](O)(CF)CC3
InChIInChI=1S/C21H23F4N5O2/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/h2-3,7,12,19,27,31-32H,4-6,9-11H2,1H3/t12-,19?,20-/m1/s1
InChIKeyBZYKXCFKCCOQCX-YVWJQDNMSA-N
XLogP2.61
TPSA97.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.44
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[[(5R,12R)-14,14-difluoro-12-(fluoromethyl)-12-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-4-yl]-hydroxymethyl]amino]-2-fluorobenzonitrile?
The IUPAC name of 5-[[[(5R,12R)-14,14-difluoro-12-(fluoromethyl)-12-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-4-yl]-hydroxymethyl]amino]-2-fluorobenzonitrile (CID 155353000) is 5-[[[(5R,12R)-14,14-difluoro-12-(fluoromethyl)-12-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-4-yl]-hydroxymethyl]amino]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[[[(5R,12R)-14,14-difluoro-12-(fluoromethyl)-12-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-4-yl]-hydroxymethyl]amino]-2-fluorobenzonitrile?
The canonical SMILES for 5-[[[(5R,12R)-14,14-difluoro-12-(fluoromethyl)-12-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-4-yl]-hydroxymethyl]amino]-2-fluorobenzonitrile 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 5-[[[(5R,12R)-14,14-difluoro-12-(fluoromethyl)-12-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-4-yl]-hydroxymethyl]amino]-2-fluorobenzonitrile?
The InChIKey is BZYKXCFKCCOQCX-YVWJQDNMSA-N. The full InChI is InChI=1S/C21H23F4N5O2/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/h2-3,7,12,19,27,31-32H,4-6,9-11H2,1H3/t12-,19?,20-/m1/s1.
What are the key properties of 5-[[[(5R,12R)-14,14-difluoro-12-(fluoromethyl)-12-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-4-yl]-hydroxymethyl]amino]-2-fluorobenzonitrile?
5-[[[(5R,12R)-14,14-difluoro-12-(fluoromethyl)-12-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-4-yl]-hydroxymethyl]amino]-2-fluorobenzonitrile has a molecular weight of 453.44 g/mol, XLogP of 2.61, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[(5R,12R)-14,14-difluoro-12-(fluoromethyl)-12-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-4-yl]-hydroxymethyl]amino]-2-fluorobenzonitrile is sourced from PubChem (CID 155353000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).