3-[11-(1-cyano-2-methylpropan-2-yl)-10-(4-fluorophenyl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]-3,3-difluoropropanoic acid

C22H18F3N5O2 — CID 168755092

IUPAC3-[11-(1-cyano-2-methylpropan-2-yl)-10-(4-fluorophenyl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]-3,3-difluoropropanoic acid
SMILESCC(C)(CC#N)c1c(C(F)(F)CC(=O)O)c2nc3[nH]ncc3cc2n1-c1ccc(F)cc1
InChIInChI=1S/C22H18F3N5O2/c1-21(2,7-8-26)19-17(22(24,25)10-16(31)32)18-15(9-12-11-27-29-20(12)28-18)30(19)14-5-3-13(23)4-6-14/h3-6,9,11H,7,10H2,1-2H3,(H,31,32)(H,27,28,29)
InChIKeyUUFWNJXQIHYVFU-UHFFFAOYSA-N
MW441.41 g/mol
LogP4.80
Rot. Bonds6

About 3-[11-(1-cyano-2-methylpropan-2-yl)-10-(4-fluorophenyl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]-3,3-difluoropropanoic acid

3-[11-(1-cyano-2-methylpropan-2-yl)-10-(4-fluorophenyl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]-3,3-difluoropropanoic acid (PubChem CID 168755092) has the molecular formula C22H18F3N5O2 and a molecular weight of 441.41 g/mol. Its IUPAC name is 3-[11-(1-cyano-2-methylpropan-2-yl)-10-(4-fluorophenyl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]-3,3-difluoropropanoic acid.

Molecular Properties

Compound Name3-[11-(1-cyano-2-methylpropan-2-yl)-10-(4-fluorophenyl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]-3,3-difluoropropanoic acid
PubChem CID168755092
Molecular FormulaC22H18F3N5O2
Molecular Weight441.41 g/mol
Exact Mass441.14
IUPAC Name3-[11-(1-cyano-2-methylpropan-2-yl)-10-(4-fluorophenyl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]-3,3-difluoropropanoic acid
SMILESCC(C)(CC#N)c1c(C(F)(F)CC(=O)O)c2nc3[nH]ncc3cc2n1-c1ccc(F)cc1
InChIInChI=1S/C22H18F3N5O2/c1-21(2,7-8-26)19-17(22(24,25)10-16(31)32)18-15(9-12-11-27-29-20(12)28-18)30(19)14-5-3-13(23)4-6-14/h3-6,9,11H,7,10H2,1-2H3,(H,31,32)(H,27,28,29)
InChIKeyUUFWNJXQIHYVFU-UHFFFAOYSA-N
XLogP4.80
TPSA107.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.41
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[11-(1-cyano-2-methylpropan-2-yl)-10-(4-fluorophenyl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]-3,3-difluoropropanoic acid with MolForge

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Related Compounds

(2S)-3-[11-(1-cyano-2-methylpropan-2-yl)-10-(3,4-difluorophenyl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]-2-fluoropropanoic acid
CID 168754638
3-[11-(1-cyano-2-methylpropan-2-yl)-10-(3,4-difluorophenyl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]cyclobutane-1-carboxylic acid
CID 168754642
(2R)-3-[11-(1-cyano-2-methylpropan-2-yl)-10-(4-fluoro-3-methylphenyl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]-2-fluoropropanoic acid
CID 168754494
3-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclobutane-1-carboxylic acid
CID 166782212
3-[6-(1-cyano-2-methylpropan-2-yl)-8-fluoro-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclobutane-1-carboxylic acid
CID 168755035
(2S)-5-[11-(1-cyano-2-methylpropan-2-yl)-10-(4-fluoro-3-methoxyphenyl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]oxane-2-carboxylic acid
CID 166782676
(2R)-2-fluoro-3-[10-(4-fluorophenyl)-11-(1-methoxy-2-methylpropan-2-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]propanoic acid
CID 166782633
3-[10-(4-fluorophenyl)-11-(1-methoxy-2-methylpropan-2-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]-1-methylcyclobutane-1-carboxylic acid
CID 166782383
1-fluoro-3-[10-(4-fluorophenyl)-11-(1-methoxy-2-methylpropan-2-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]cyclobutane-1-carboxylic acid
CID 166782386
3-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-7-iodopyrrolo[2,3-f]indazol-6-yl]-3-methylbutanenitrile
CID 155285199
(2S)-3-[6-(1-cyano-2-methylpropan-2-yl)-5-(3,4-difluorophenyl)-8-fluoro-1H-pyrrolo[2,3-f]indazol-7-yl]-2-fluoropropanoic acid
CID 168754447
(2R)-3-[6-(1-cyano-2-methylpropan-2-yl)-5-(3,4-difluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-fluoropropanoic acid
CID 168754908

Frequently Asked Questions

What is the IUPAC name of 3-[11-(1-cyano-2-methylpropan-2-yl)-10-(4-fluorophenyl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]-3,3-difluoropropanoic acid?
The IUPAC name of 3-[11-(1-cyano-2-methylpropan-2-yl)-10-(4-fluorophenyl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]-3,3-difluoropropanoic acid (CID 168755092) is 3-[11-(1-cyano-2-methylpropan-2-yl)-10-(4-fluorophenyl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]-3,3-difluoropropanoic acid.
What is the SMILES notation for 3-[11-(1-cyano-2-methylpropan-2-yl)-10-(4-fluorophenyl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]-3,3-difluoropropanoic acid?
The canonical SMILES for 3-[11-(1-cyano-2-methylpropan-2-yl)-10-(4-fluorophenyl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]-3,3-difluoropropanoic acid is CC(C)(CC#N)c1c(C(F)(F)CC(=O)O)c2nc3[nH]ncc3cc2n1-c1ccc(F)cc1.
What is the InChIKey of 3-[11-(1-cyano-2-methylpropan-2-yl)-10-(4-fluorophenyl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]-3,3-difluoropropanoic acid?
The InChIKey is UUFWNJXQIHYVFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N5O2/c1-21(2,7-8-26)19-17(22(24,25)10-16(31)32)18-15(9-12-11-27-29-20(12)28-18)30(19)14-5-3-13(23)4-6-14/h3-6,9,11H,7,10H2,1-2H3,(H,31,32)(H,27,28,29).
What are the key properties of 3-[11-(1-cyano-2-methylpropan-2-yl)-10-(4-fluorophenyl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]-3,3-difluoropropanoic acid?
3-[11-(1-cyano-2-methylpropan-2-yl)-10-(4-fluorophenyl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]-3,3-difluoropropanoic acid has a molecular weight of 441.41 g/mol, XLogP of 4.80, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[11-(1-cyano-2-methylpropan-2-yl)-10-(4-fluorophenyl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]-3,3-difluoropropanoic acid is sourced from PubChem (CID 168755092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).