11-(aminomethyl)-14,14-difluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid

C14H20F2N4O2 — CID 155341304

IUPAC11-(aminomethyl)-14,14-difluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid
SMILESCC1Cc2nn3c(c2CN1C(=O)O)C(F)(F)CCC(CN)C3
InChIInChI=1S/C14H20F2N4O2/c1-8-4-11-10(7-19(8)13(21)22)12-14(15,16)3-2-9(5-17)6-20(12)18-11/h8-9H,2-7,17H2,1H3,(H,21,22)
InChIKeyLTPFYQLGYZFVJY-UHFFFAOYSA-N
MW314.34 g/mol
LogP1.77
Rot. Bonds1

About 11-(aminomethyl)-14,14-difluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid

11-(aminomethyl)-14,14-difluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid (PubChem CID 155341304) has the molecular formula C14H20F2N4O2 and a molecular weight of 314.34 g/mol. Its IUPAC name is 11-(aminomethyl)-14,14-difluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid.

Molecular Properties

Compound Name11-(aminomethyl)-14,14-difluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid
PubChem CID155341304
Molecular FormulaC14H20F2N4O2
Molecular Weight314.34 g/mol
Exact Mass314.16
IUPAC Name11-(aminomethyl)-14,14-difluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid
SMILESCC1Cc2nn3c(c2CN1C(=O)O)C(F)(F)CCC(CN)C3
InChIInChI=1S/C14H20F2N4O2/c1-8-4-11-10(7-19(8)13(21)22)12-14(15,16)3-2-9(5-17)6-20(12)18-11/h8-9H,2-7,17H2,1H3,(H,21,22)
InChIKeyLTPFYQLGYZFVJY-UHFFFAOYSA-N
XLogP1.77
TPSA84.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid
CID 69516617
1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid
CID 87870471
1-tert-butyl-3-[1-(trifluoromethyl)cyclopropyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid
CID 121435432
1-Methyl-3-propan-2-yl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine;2,2,2-trifluoroacetic acid
CID 134519448
2-amino-1-(1-methyl-3-propan-2-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)butan-1-one;2,2,2-trifluoroacetic acid
CID 134519681
Tert-butyl 14,14-difluoro-11-[[(2,2,2-trifluoroacetyl)amino]methyl]-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
CID 155341288
Tert-butyl 14,14-difluoro-5-methyl-12-methylidene-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
CID 155341327
tert-butyl (5R)-14,14-difluoro-5-methyl-12-methylidene-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
CID 155341328
Tert-butyl 14,14-difluoro-11-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
CID 155341355
tert-butyl (5R,11R)-14,14-difluoro-11-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
CID 155341357
tert-butyl (5R)-14,14-difluoro-11-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
CID 155341358
tert-butyl (11S)-14,14-difluoro-11-(hydroxymethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
CID 155341362

Frequently Asked Questions

What is the IUPAC name of 11-(aminomethyl)-14,14-difluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid?
The IUPAC name of 11-(aminomethyl)-14,14-difluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid (CID 155341304) is 11-(aminomethyl)-14,14-difluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid.
What is the SMILES notation for 11-(aminomethyl)-14,14-difluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid?
The canonical SMILES for 11-(aminomethyl)-14,14-difluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid is CC1Cc2nn3c(c2CN1C(=O)O)C(F)(F)CCC(CN)C3.
What is the InChIKey of 11-(aminomethyl)-14,14-difluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid?
The InChIKey is LTPFYQLGYZFVJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2N4O2/c1-8-4-11-10(7-19(8)13(21)22)12-14(15,16)3-2-9(5-17)6-20(12)18-11/h8-9H,2-7,17H2,1H3,(H,21,22).
What are the key properties of 11-(aminomethyl)-14,14-difluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid?
11-(aminomethyl)-14,14-difluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid has a molecular weight of 314.34 g/mol, XLogP of 1.77, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(aminomethyl)-14,14-difluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid is sourced from PubChem (CID 155341304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).