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

C23H31F2N7O — CID 159473705

IUPAC2-(3,3-difluoropropanimidoyl)-6-(2-ethoxy-3-pyridinyl)-3-N-propan-2-yl-4-N-(1H-pyrazol-4-ylmethyl)pyridine-3,4-diamine;methane
SMILESC.[H]/N=C(\CC(F)F)c1nc(-c2cccnc2OCC)cc(NCc2cn[nH]c2)c1NC(C)C
InChIInChI=1S/C22H27F2N7O.CH4/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);1H4/b25-16+;
InChIKeyLWCOYXSAHJCRQW-SRTPWMEPSA-N
MW459.55 g/mol
LogP5.36
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;methane

2-(3,3-difluoropropanimidoyl)-6-(2-ethoxy-3-pyridinyl)-3-N-propan-2-yl-4-N-(1H-pyrazol-4-ylmethyl)pyridine-3,4-diamine;methane (PubChem CID 159473705) has the molecular formula C23H31F2N7O and a molecular weight of 459.55 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;methane.

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;methane
PubChem CID159473705
Molecular FormulaC23H31F2N7O
Molecular Weight459.55 g/mol
Exact Mass459.26
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;methane
SMILESC.[H]/N=C(\CC(F)F)c1nc(-c2cccnc2OCC)cc(NCc2cn[nH]c2)c1NC(C)C
InChIInChI=1S/C22H27F2N7O.CH4/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);1H4/b25-16+;
InChIKeyLWCOYXSAHJCRQW-SRTPWMEPSA-N
XLogP5.36
TPSA111.60 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.55
LogP ≤ 55.36
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;methane?
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;methane (CID 159473705) 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;methane.
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;methane?
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;methane is C.[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;methane?
The InChIKey is LWCOYXSAHJCRQW-SRTPWMEPSA-N. The full InChI is InChI=1S/C22H27F2N7O.CH4/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);1H4/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;methane?
2-(3,3-difluoropropanimidoyl)-6-(2-ethoxy-3-pyridinyl)-3-N-propan-2-yl-4-N-(1H-pyrazol-4-ylmethyl)pyridine-3,4-diamine;methane has a molecular weight of 459.55 g/mol, XLogP of 5.36, 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;methane is sourced from PubChem (CID 159473705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).