5-[1-(difluoromethyl)-5-methylpyrrole-2-carbonyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid;formic acid

C15H16F2N4O5 — CID 154910574

IUPAC5-[1-(difluoromethyl)-5-methylpyrrole-2-carbonyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid;formic acid
SMILESCc1ccc(C(=O)N2Cc3[nH]cnc3CC2C(=O)O)n1C(F)F.O=CO
InChIInChI=1S/C14H14F2N4O3.CH2O2/c1-7-2-3-10(20(7)14(15)16)12(21)19-5-9-8(17-6-18-9)4-11(19)13(22)23;2-1-3/h2-3,6,11,14H,4-5H2,1H3,(H,17,18)(H,22,23);1H,(H,2,3)
InChIKeyHVAACMHCZQEDGK-UHFFFAOYSA-N
MW370.31 g/mol
LogP1.27
Rot. Bonds3

About 5-[1-(difluoromethyl)-5-methylpyrrole-2-carbonyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid;formic acid

5-[1-(difluoromethyl)-5-methylpyrrole-2-carbonyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid;formic acid (PubChem CID 154910574) has the molecular formula C15H16F2N4O5 and a molecular weight of 370.31 g/mol. Its IUPAC name is 5-[1-(difluoromethyl)-5-methylpyrrole-2-carbonyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid;formic acid.

Molecular Properties

Compound Name5-[1-(difluoromethyl)-5-methylpyrrole-2-carbonyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid;formic acid
PubChem CID154910574
Molecular FormulaC15H16F2N4O5
Molecular Weight370.31 g/mol
Exact Mass370.11
IUPAC Name5-[1-(difluoromethyl)-5-methylpyrrole-2-carbonyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid;formic acid
SMILESCc1ccc(C(=O)N2Cc3[nH]cnc3CC2C(=O)O)n1C(F)F.O=CO
InChIInChI=1S/C14H14F2N4O3.CH2O2/c1-7-2-3-10(20(7)14(15)16)12(21)19-5-9-8(17-6-18-9)4-11(19)13(22)23;2-1-3/h2-3,6,11,14H,4-5H2,1H3,(H,17,18)(H,22,23);1H,(H,2,3)
InChIKeyHVAACMHCZQEDGK-UHFFFAOYSA-N
XLogP1.27
TPSA128.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.31
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(difluoromethyl)-5-methylpyrrole-2-carbonyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid;formic acid?
The IUPAC name of 5-[1-(difluoromethyl)-5-methylpyrrole-2-carbonyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid;formic acid (CID 154910574) is 5-[1-(difluoromethyl)-5-methylpyrrole-2-carbonyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid;formic acid.
What is the SMILES notation for 5-[1-(difluoromethyl)-5-methylpyrrole-2-carbonyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid;formic acid?
The canonical SMILES for 5-[1-(difluoromethyl)-5-methylpyrrole-2-carbonyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid;formic acid is Cc1ccc(C(=O)N2Cc3[nH]cnc3CC2C(=O)O)n1C(F)F.O=CO.
What is the InChIKey of 5-[1-(difluoromethyl)-5-methylpyrrole-2-carbonyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid;formic acid?
The InChIKey is HVAACMHCZQEDGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F2N4O3.CH2O2/c1-7-2-3-10(20(7)14(15)16)12(21)19-5-9-8(17-6-18-9)4-11(19)13(22)23;2-1-3/h2-3,6,11,14H,4-5H2,1H3,(H,17,18)(H,22,23);1H,(H,2,3).
What are the key properties of 5-[1-(difluoromethyl)-5-methylpyrrole-2-carbonyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid;formic acid?
5-[1-(difluoromethyl)-5-methylpyrrole-2-carbonyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid;formic acid has a molecular weight of 370.31 g/mol, XLogP of 1.27, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(difluoromethyl)-5-methylpyrrole-2-carbonyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid;formic acid is sourced from PubChem (CID 154910574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).