2-(3,3-difluoropropanimidoyl)-6-(2-ethoxy-3-pyridinyl)-3-N-propan-2-yl-4-N-(1H-pyrazol-4-ylmethyl)pyridine-3,4-diamine

C22H27F2N7O — CID 155773338

IUPAC2-(3,3-difluoropropanimidoyl)-6-(2-ethoxy-3-pyridinyl)-3-N-propan-2-yl-4-N-(1H-pyrazol-4-ylmethyl)pyridine-3,4-diamine
SMILES[H]/N=C(\CC(F)F)c1nc(-c2cccnc2OCC)cc(NCc2cn[nH]c2)c1NC(C)C
InChIInChI=1S/C22H27F2N7O/c1-4-32-22-15(6-5-7-26-22)17-9-18(27-10-14-11-28-29-12-14)21(30-13(2)3)20(31-17)16(25)8-19(23)24/h5-7,9,11-13,19,25,30H,4,8,10H2,1-3H3,(H,27,31)(H,28,29)/b25-16+
InChIKeyMLGGVHCQGVZWQR-PCLIKHOPSA-N
MW443.50 g/mol
LogP4.72
Rot. Bonds11

About 2-(3,3-difluoropropanimidoyl)-6-(2-ethoxy-3-pyridinyl)-3-N-propan-2-yl-4-N-(1H-pyrazol-4-ylmethyl)pyridine-3,4-diamine

2-(3,3-difluoropropanimidoyl)-6-(2-ethoxy-3-pyridinyl)-3-N-propan-2-yl-4-N-(1H-pyrazol-4-ylmethyl)pyridine-3,4-diamine (PubChem CID 155773338) has the molecular formula C22H27F2N7O and a molecular weight of 443.50 g/mol. Its IUPAC name is 2-(3,3-difluoropropanimidoyl)-6-(2-ethoxy-3-pyridinyl)-3-N-propan-2-yl-4-N-(1H-pyrazol-4-ylmethyl)pyridine-3,4-diamine.

Molecular Properties

Compound Name2-(3,3-difluoropropanimidoyl)-6-(2-ethoxy-3-pyridinyl)-3-N-propan-2-yl-4-N-(1H-pyrazol-4-ylmethyl)pyridine-3,4-diamine
PubChem CID155773338
Molecular FormulaC22H27F2N7O
Molecular Weight443.50 g/mol
Exact Mass443.22
IUPAC Name2-(3,3-difluoropropanimidoyl)-6-(2-ethoxy-3-pyridinyl)-3-N-propan-2-yl-4-N-(1H-pyrazol-4-ylmethyl)pyridine-3,4-diamine
SMILES[H]/N=C(\CC(F)F)c1nc(-c2cccnc2OCC)cc(NCc2cn[nH]c2)c1NC(C)C
InChIInChI=1S/C22H27F2N7O/c1-4-32-22-15(6-5-7-26-22)17-9-18(27-10-14-11-28-29-12-14)21(30-13(2)3)20(31-17)16(25)8-19(23)24/h5-7,9,11-13,19,25,30H,4,8,10H2,1-3H3,(H,27,31)(H,28,29)/b25-16+
InChIKeyMLGGVHCQGVZWQR-PCLIKHOPSA-N
XLogP4.72
TPSA111.60 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 54.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3-difluoropropanimidoyl)-6-(2-ethoxy-3-pyridinyl)-3-N-propan-2-yl-4-N-(1H-pyrazol-4-ylmethyl)pyridine-3,4-diamine?
The IUPAC name of 2-(3,3-difluoropropanimidoyl)-6-(2-ethoxy-3-pyridinyl)-3-N-propan-2-yl-4-N-(1H-pyrazol-4-ylmethyl)pyridine-3,4-diamine (CID 155773338) is 2-(3,3-difluoropropanimidoyl)-6-(2-ethoxy-3-pyridinyl)-3-N-propan-2-yl-4-N-(1H-pyrazol-4-ylmethyl)pyridine-3,4-diamine.
What is the SMILES notation for 2-(3,3-difluoropropanimidoyl)-6-(2-ethoxy-3-pyridinyl)-3-N-propan-2-yl-4-N-(1H-pyrazol-4-ylmethyl)pyridine-3,4-diamine?
The canonical SMILES for 2-(3,3-difluoropropanimidoyl)-6-(2-ethoxy-3-pyridinyl)-3-N-propan-2-yl-4-N-(1H-pyrazol-4-ylmethyl)pyridine-3,4-diamine is [H]/N=C(\CC(F)F)c1nc(-c2cccnc2OCC)cc(NCc2cn[nH]c2)c1NC(C)C.
What is the InChIKey of 2-(3,3-difluoropropanimidoyl)-6-(2-ethoxy-3-pyridinyl)-3-N-propan-2-yl-4-N-(1H-pyrazol-4-ylmethyl)pyridine-3,4-diamine?
The InChIKey is MLGGVHCQGVZWQR-PCLIKHOPSA-N. The full InChI is InChI=1S/C22H27F2N7O/c1-4-32-22-15(6-5-7-26-22)17-9-18(27-10-14-11-28-29-12-14)21(30-13(2)3)20(31-17)16(25)8-19(23)24/h5-7,9,11-13,19,25,30H,4,8,10H2,1-3H3,(H,27,31)(H,28,29)/b25-16+.
What are the key properties of 2-(3,3-difluoropropanimidoyl)-6-(2-ethoxy-3-pyridinyl)-3-N-propan-2-yl-4-N-(1H-pyrazol-4-ylmethyl)pyridine-3,4-diamine?
2-(3,3-difluoropropanimidoyl)-6-(2-ethoxy-3-pyridinyl)-3-N-propan-2-yl-4-N-(1H-pyrazol-4-ylmethyl)pyridine-3,4-diamine has a molecular weight of 443.50 g/mol, XLogP of 4.72, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-difluoropropanimidoyl)-6-(2-ethoxy-3-pyridinyl)-3-N-propan-2-yl-4-N-(1H-pyrazol-4-ylmethyl)pyridine-3,4-diamine is sourced from PubChem (CID 155773338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).