(9S)-8-[(5-fluoro-4-methyl-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid

C17H16FN5O3 — CID 121352479

IUPAC(9S)-8-[(5-fluoro-4-methyl-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid
SMILESCc1cc(NC(=O)N2c3nc(C(=O)O)ccc3N3CC[C@H]2C3)ncc1F
InChIInChI=1S/C17H16FN5O3/c1-9-6-14(19-7-11(9)18)21-17(26)23-10-4-5-22(8-10)13-3-2-12(16(24)25)20-15(13)23/h2-3,6-7,10H,4-5,8H2,1H3,(H,24,25)(H,19,21,26)/t10-/m0/s1
InChIKeyGZIYBNMXRLYLAD-JTQLQIEISA-N
MW357.35 g/mol
LogP2.25
Rot. Bonds2

About (9S)-8-[(5-fluoro-4-methyl-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid

(9S)-8-[(5-fluoro-4-methyl-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid (PubChem CID 121352479) has the molecular formula C17H16FN5O3 and a molecular weight of 357.35 g/mol. Its IUPAC name is (9S)-8-[(5-fluoro-4-methyl-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid.

Molecular Properties

Compound Name(9S)-8-[(5-fluoro-4-methyl-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid
PubChem CID121352479
Molecular FormulaC17H16FN5O3
Molecular Weight357.35 g/mol
Exact Mass357.12
IUPAC Name(9S)-8-[(5-fluoro-4-methyl-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid
SMILESCc1cc(NC(=O)N2c3nc(C(=O)O)ccc3N3CC[C@H]2C3)ncc1F
InChIInChI=1S/C17H16FN5O3/c1-9-6-14(19-7-11(9)18)21-17(26)23-10-4-5-22(8-10)13-3-2-12(16(24)25)20-15(13)23/h2-3,6-7,10H,4-5,8H2,1H3,(H,24,25)(H,19,21,26)/t10-/m0/s1
InChIKeyGZIYBNMXRLYLAD-JTQLQIEISA-N
XLogP2.25
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.35
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (9S)-8-[(5-fluoro-4-methyl-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9S)-8-[(5-fluoro-4-methyl-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid?
The IUPAC name of (9S)-8-[(5-fluoro-4-methyl-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid (CID 121352479) is (9S)-8-[(5-fluoro-4-methyl-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid.
What is the SMILES notation for (9S)-8-[(5-fluoro-4-methyl-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid?
The canonical SMILES for (9S)-8-[(5-fluoro-4-methyl-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid is Cc1cc(NC(=O)N2c3nc(C(=O)O)ccc3N3CC[C@H]2C3)ncc1F.
What is the InChIKey of (9S)-8-[(5-fluoro-4-methyl-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid?
The InChIKey is GZIYBNMXRLYLAD-JTQLQIEISA-N. The full InChI is InChI=1S/C17H16FN5O3/c1-9-6-14(19-7-11(9)18)21-17(26)23-10-4-5-22(8-10)13-3-2-12(16(24)25)20-15(13)23/h2-3,6-7,10H,4-5,8H2,1H3,(H,24,25)(H,19,21,26)/t10-/m0/s1.
What are the key properties of (9S)-8-[(5-fluoro-4-methyl-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid?
(9S)-8-[(5-fluoro-4-methyl-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid has a molecular weight of 357.35 g/mol, XLogP of 2.25, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-8-[(5-fluoro-4-methyl-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid is sourced from PubChem (CID 121352479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).