2,6-bis(difluoromethyl)-4-[3-(2-propan-2-yloxyethoxy)-1H-indazol-5-yl]-1,4-dihydropyridine-3,5-dicarbonitrile

C21H19F4N5O2 — CID 67023822

IUPAC2,6-bis(difluoromethyl)-4-[3-(2-propan-2-yloxyethoxy)-1H-indazol-5-yl]-1,4-dihydropyridine-3,5-dicarbonitrile
SMILESCC(C)OCCOc1n[nH]c2ccc(C3C(C#N)=C(C(F)F)NC(C(F)F)=C3C#N)cc12
InChIInChI=1S/C21H19F4N5O2/c1-10(2)31-5-6-32-21-12-7-11(3-4-15(12)29-30-21)16-13(8-26)17(19(22)23)28-18(20(24)25)14(16)9-27/h3-4,7,10,16,19-20,28H,5-6H2,1-2H3,(H,29,30)
InChIKeyCLOFLMPDWITNJW-UHFFFAOYSA-N
MW449.41 g/mol
LogP4.14
Rot. Bonds8

About 2,6-bis(difluoromethyl)-4-[3-(2-propan-2-yloxyethoxy)-1H-indazol-5-yl]-1,4-dihydropyridine-3,5-dicarbonitrile

2,6-bis(difluoromethyl)-4-[3-(2-propan-2-yloxyethoxy)-1H-indazol-5-yl]-1,4-dihydropyridine-3,5-dicarbonitrile (PubChem CID 67023822) has the molecular formula C21H19F4N5O2 and a molecular weight of 449.41 g/mol. Its IUPAC name is 2,6-bis(difluoromethyl)-4-[3-(2-propan-2-yloxyethoxy)-1H-indazol-5-yl]-1,4-dihydropyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2,6-bis(difluoromethyl)-4-[3-(2-propan-2-yloxyethoxy)-1H-indazol-5-yl]-1,4-dihydropyridine-3,5-dicarbonitrile
PubChem CID67023822
Molecular FormulaC21H19F4N5O2
Molecular Weight449.41 g/mol
Exact Mass449.15
IUPAC Name2,6-bis(difluoromethyl)-4-[3-(2-propan-2-yloxyethoxy)-1H-indazol-5-yl]-1,4-dihydropyridine-3,5-dicarbonitrile
SMILESCC(C)OCCOc1n[nH]c2ccc(C3C(C#N)=C(C(F)F)NC(C(F)F)=C3C#N)cc12
InChIInChI=1S/C21H19F4N5O2/c1-10(2)31-5-6-32-21-12-7-11(3-4-15(12)29-30-21)16-13(8-26)17(19(22)23)28-18(20(24)25)14(16)9-27/h3-4,7,10,16,19-20,28H,5-6H2,1-2H3,(H,29,30)
InChIKeyCLOFLMPDWITNJW-UHFFFAOYSA-N
XLogP4.14
TPSA106.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.41
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-bis(difluoromethyl)-4-[3-(2-propan-2-yloxyethoxy)-1H-indazol-5-yl]-1,4-dihydropyridine-3,5-dicarbonitrile?
The IUPAC name of 2,6-bis(difluoromethyl)-4-[3-(2-propan-2-yloxyethoxy)-1H-indazol-5-yl]-1,4-dihydropyridine-3,5-dicarbonitrile (CID 67023822) is 2,6-bis(difluoromethyl)-4-[3-(2-propan-2-yloxyethoxy)-1H-indazol-5-yl]-1,4-dihydropyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2,6-bis(difluoromethyl)-4-[3-(2-propan-2-yloxyethoxy)-1H-indazol-5-yl]-1,4-dihydropyridine-3,5-dicarbonitrile?
The canonical SMILES for 2,6-bis(difluoromethyl)-4-[3-(2-propan-2-yloxyethoxy)-1H-indazol-5-yl]-1,4-dihydropyridine-3,5-dicarbonitrile is CC(C)OCCOc1n[nH]c2ccc(C3C(C#N)=C(C(F)F)NC(C(F)F)=C3C#N)cc12.
What is the InChIKey of 2,6-bis(difluoromethyl)-4-[3-(2-propan-2-yloxyethoxy)-1H-indazol-5-yl]-1,4-dihydropyridine-3,5-dicarbonitrile?
The InChIKey is CLOFLMPDWITNJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F4N5O2/c1-10(2)31-5-6-32-21-12-7-11(3-4-15(12)29-30-21)16-13(8-26)17(19(22)23)28-18(20(24)25)14(16)9-27/h3-4,7,10,16,19-20,28H,5-6H2,1-2H3,(H,29,30).
What are the key properties of 2,6-bis(difluoromethyl)-4-[3-(2-propan-2-yloxyethoxy)-1H-indazol-5-yl]-1,4-dihydropyridine-3,5-dicarbonitrile?
2,6-bis(difluoromethyl)-4-[3-(2-propan-2-yloxyethoxy)-1H-indazol-5-yl]-1,4-dihydropyridine-3,5-dicarbonitrile has a molecular weight of 449.41 g/mol, XLogP of 4.14, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(difluoromethyl)-4-[3-(2-propan-2-yloxyethoxy)-1H-indazol-5-yl]-1,4-dihydropyridine-3,5-dicarbonitrile is sourced from PubChem (CID 67023822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).