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

C24H21F2N5O2 — CID 168754642

IUPAC3-[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
SMILESCC(C)(CC#N)c1c(C2CC(C(=O)O)C2)c2nc3[nH]ncc3cc2n1-c1ccc(F)c(F)c1
InChIInChI=1S/C24H21F2N5O2/c1-24(2,5-6-27)21-19(12-7-13(8-12)23(32)33)20-18(9-14-11-28-30-22(14)29-20)31(21)15-3-4-16(25)17(26)10-15/h3-4,9-13H,5,7-8H2,1-2H3,(H,32,33)(H,28,29,30)
InChIKeyBNQSULNXGBWKIJ-UHFFFAOYSA-N
MW449.46 g/mol
LogP4.95
Rot. Bonds5

About 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

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 (PubChem CID 168754642) has the molecular formula C24H21F2N5O2 and a molecular weight of 449.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID168754642
Molecular FormulaC24H21F2N5O2
Molecular Weight449.46 g/mol
Exact Mass449.17
IUPAC Name3-[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
SMILESCC(C)(CC#N)c1c(C2CC(C(=O)O)C2)c2nc3[nH]ncc3cc2n1-c1ccc(F)c(F)c1
InChIInChI=1S/C24H21F2N5O2/c1-24(2,5-6-27)21-19(12-7-13(8-12)23(32)33)20-18(9-14-11-28-30-22(14)29-20)31(21)15-3-4-16(25)17(26)10-15/h3-4,9-13H,5,7-8H2,1-2H3,(H,32,33)(H,28,29,30)
InChIKeyBNQSULNXGBWKIJ-UHFFFAOYSA-N
XLogP4.95
TPSA107.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.46
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

3-[10-(4-fluoro-3-methylphenyl)-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 166782370
(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
(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)-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-[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
trans-(1S,3R)-3-[6-(1-cyano-2-methylpropan-2-yl)-5-(3,4-difluorophenyl)-8-fluoro-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methoxycyclopentane-1-carboxylic acid
CID 168754515
(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
(2R)-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 168754857
3-[10-(4-fluoro-3-methoxyphenyl)-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 166782388
(2R,4R)-4-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluoro-3-methylphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methyloxolane-2-carboxylic acid
CID 168754669
trans-(1S,3R)-1-fluoro-3-[10-(4-fluoro-3-methylphenyl)-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]cyclopentane-1-carboxylic acid
CID 168754586

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(CC#N)c1c(C2CC(C(=O)O)C2)c2nc3[nH]ncc3cc2n1-c1ccc(F)c(F)c1.
What is the InChIKey of 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?
The InChIKey is BNQSULNXGBWKIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2N5O2/c1-24(2,5-6-27)21-19(12-7-13(8-12)23(32)33)20-18(9-14-11-28-30-22(14)29-20)31(21)15-3-4-16(25)17(26)10-15/h3-4,9-13H,5,7-8H2,1-2H3,(H,32,33)(H,28,29,30).
What are the key properties of 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?
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 has a molecular weight of 449.46 g/mol, XLogP of 4.95, 5 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-(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 is sourced from PubChem (CID 168754642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).