1-[(4-fluorophenyl)methyl]-7-methyl-N-(1-prop-2-enoylpiperidin-3-yl)-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide

About 1-[(4-fluorophenyl)methyl]-7-methyl-N-(1-prop-2-enoylpiperidin-3-yl)-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide

1-[(4-fluorophenyl)methyl]-7-methyl-N-(1-prop-2-enoylpiperidin-3-yl)-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide (PubChem CID 134433278) has the molecular formula C28H31FN6O3 and a molecular weight of 518.59 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-7-methyl-N-(1-prop-2-enoylpiperidin-3-yl)-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide.

Molecular Properties

Compound Name	1-[(4-fluorophenyl)methyl]-7-methyl-N-(1-prop-2-enoylpiperidin-3-yl)-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide
PubChem CID	134433278
Molecular Formula	C28H31FN6O3
Molecular Weight	518.59 g/mol
Exact Mass	518.24
IUPAC Name	1-[(4-fluorophenyl)methyl]-7-methyl-N-(1-prop-2-enoylpiperidin-3-yl)-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide
SMILES	C=CC(=O)N1CCCC(NC(=O)c2nn(Cc3ccc(F)cc3)c3c2CN(C(=O)c2ccc[nH]2)CC3C)C1
InChI	InChI=1S/C28H31FN6O3/c1-3-24(36)33-13-5-6-21(16-33)31-27(37)25-22-17-34(28(38)23-7-4-12-30-23)14-18(2)26(22)35(32-25)15-19-8-10-20(29)11-9-19/h3-4,7-12,18,21,30H,1,5-6,13-17H2,2H3,(H,31,37)
InChIKey	XLHOTKXDZYRGQJ-UHFFFAOYSA-N
XLogP	3.06
TPSA	103.33 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	6
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.59
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-7-methyl-N-(1-prop-2-enoylpiperidin-3-yl)-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide?

The IUPAC name of 1-[(4-fluorophenyl)methyl]-7-methyl-N-(1-prop-2-enoylpiperidin-3-yl)-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide (CID 134433278) is 1-[(4-fluorophenyl)methyl]-7-methyl-N-(1-prop-2-enoylpiperidin-3-yl)-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide.

What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-7-methyl-N-(1-prop-2-enoylpiperidin-3-yl)-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide?

The canonical SMILES for 1-[(4-fluorophenyl)methyl]-7-methyl-N-(1-prop-2-enoylpiperidin-3-yl)-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide is C=CC(=O)N1CCCC(NC(=O)c2nn(Cc3ccc(F)cc3)c3c2CN(C(=O)c2ccc[nH]2)CC3C)C1.

What is the InChIKey of 1-[(4-fluorophenyl)methyl]-7-methyl-N-(1-prop-2-enoylpiperidin-3-yl)-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide?

The InChIKey is XLHOTKXDZYRGQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN6O3/c1-3-24(36)33-13-5-6-21(16-33)31-27(37)25-22-17-34(28(38)23-7-4-12-30-23)14-18(2)26(22)35(32-25)15-19-8-10-20(29)11-9-19/h3-4,7-12,18,21,30H,1,5-6,13-17H2,2H3,(H,31,37).

What are the key properties of 1-[(4-fluorophenyl)methyl]-7-methyl-N-(1-prop-2-enoylpiperidin-3-yl)-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide?

1-[(4-fluorophenyl)methyl]-7-methyl-N-(1-prop-2-enoylpiperidin-3-yl)-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide has a molecular weight of 518.59 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-fluorophenyl)methyl]-7-methyl-N-(1-prop-2-enoylpiperidin-3-yl)-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide is sourced from PubChem (CID 134433278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).