2-[4-[3-(azetidine-3-carboximidoyl)-2-[4-(1,1-difluoroethoxy)anilino]-4-pyridinyl]pyrazol-1-yl]ethanol

C22H24F2N6O2 — CID 168905713

IUPAC2-[4-[3-(azetidine-3-carboximidoyl)-2-[4-(1,1-difluoroethoxy)anilino]-4-pyridinyl]pyrazol-1-yl]ethanol
SMILES[H]/N=C(/c1c(-c2cnn(CCO)c2)ccnc1Nc1ccc(OC(C)(F)F)cc1)C1CNC1
InChIInChI=1S/C22H24F2N6O2/c1-22(23,24)32-17-4-2-16(3-5-17)29-21-19(20(25)14-10-26-11-14)18(6-7-27-21)15-12-28-30(13-15)8-9-31/h2-7,12-14,25-26,31H,8-11H2,1H3,(H,27,29)/b25-20+
InChIKeyRMOCMTWJRPLIGC-LKUDQCMESA-N
MW442.47 g/mol
LogP3.26
Rot. Bonds9

About 2-[4-[3-(azetidine-3-carboximidoyl)-2-[4-(1,1-difluoroethoxy)anilino]-4-pyridinyl]pyrazol-1-yl]ethanol

2-[4-[3-(azetidine-3-carboximidoyl)-2-[4-(1,1-difluoroethoxy)anilino]-4-pyridinyl]pyrazol-1-yl]ethanol (PubChem CID 168905713) has the molecular formula C22H24F2N6O2 and a molecular weight of 442.47 g/mol. Its IUPAC name is 2-[4-[3-(azetidine-3-carboximidoyl)-2-[4-(1,1-difluoroethoxy)anilino]-4-pyridinyl]pyrazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[3-(azetidine-3-carboximidoyl)-2-[4-(1,1-difluoroethoxy)anilino]-4-pyridinyl]pyrazol-1-yl]ethanol
PubChem CID168905713
Molecular FormulaC22H24F2N6O2
Molecular Weight442.47 g/mol
Exact Mass442.19
IUPAC Name2-[4-[3-(azetidine-3-carboximidoyl)-2-[4-(1,1-difluoroethoxy)anilino]-4-pyridinyl]pyrazol-1-yl]ethanol
SMILES[H]/N=C(/c1c(-c2cnn(CCO)c2)ccnc1Nc1ccc(OC(C)(F)F)cc1)C1CNC1
InChIInChI=1S/C22H24F2N6O2/c1-22(23,24)32-17-4-2-16(3-5-17)29-21-19(20(25)14-10-26-11-14)18(6-7-27-21)15-12-28-30(13-15)8-9-31/h2-7,12-14,25-26,31H,8-11H2,1H3,(H,27,29)/b25-20+
InChIKeyRMOCMTWJRPLIGC-LKUDQCMESA-N
XLogP3.26
TPSA108.08 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 53.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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-[4-[3-(azetidine-3-carboximidoyl)-2-[4-(1,1-difluoroethoxy)anilino]-4-pyridinyl]pyrazol-1-yl]ethanol?
The IUPAC name of 2-[4-[3-(azetidine-3-carboximidoyl)-2-[4-(1,1-difluoroethoxy)anilino]-4-pyridinyl]pyrazol-1-yl]ethanol (CID 168905713) is 2-[4-[3-(azetidine-3-carboximidoyl)-2-[4-(1,1-difluoroethoxy)anilino]-4-pyridinyl]pyrazol-1-yl]ethanol.
What is the SMILES notation for 2-[4-[3-(azetidine-3-carboximidoyl)-2-[4-(1,1-difluoroethoxy)anilino]-4-pyridinyl]pyrazol-1-yl]ethanol?
The canonical SMILES for 2-[4-[3-(azetidine-3-carboximidoyl)-2-[4-(1,1-difluoroethoxy)anilino]-4-pyridinyl]pyrazol-1-yl]ethanol is [H]/N=C(/c1c(-c2cnn(CCO)c2)ccnc1Nc1ccc(OC(C)(F)F)cc1)C1CNC1.
What is the InChIKey of 2-[4-[3-(azetidine-3-carboximidoyl)-2-[4-(1,1-difluoroethoxy)anilino]-4-pyridinyl]pyrazol-1-yl]ethanol?
The InChIKey is RMOCMTWJRPLIGC-LKUDQCMESA-N. The full InChI is InChI=1S/C22H24F2N6O2/c1-22(23,24)32-17-4-2-16(3-5-17)29-21-19(20(25)14-10-26-11-14)18(6-7-27-21)15-12-28-30(13-15)8-9-31/h2-7,12-14,25-26,31H,8-11H2,1H3,(H,27,29)/b25-20+.
What are the key properties of 2-[4-[3-(azetidine-3-carboximidoyl)-2-[4-(1,1-difluoroethoxy)anilino]-4-pyridinyl]pyrazol-1-yl]ethanol?
2-[4-[3-(azetidine-3-carboximidoyl)-2-[4-(1,1-difluoroethoxy)anilino]-4-pyridinyl]pyrazol-1-yl]ethanol has a molecular weight of 442.47 g/mol, XLogP of 3.26, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(azetidine-3-carboximidoyl)-2-[4-(1,1-difluoroethoxy)anilino]-4-pyridinyl]pyrazol-1-yl]ethanol is sourced from PubChem (CID 168905713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).