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

C21H19F4N5O2 — CID 91407921

IUPAC2,6-bis(difluoromethyl)-4-[3-(2-propan-2-yloxyethoxy)-1H-indazol-5-yl]-3,4-dihydropyridine-3,5-dicarbonitrile
SMILESCC(C)OCCOc1n[nH]c2ccc(C3C(C#N)=C(C(F)F)N=C(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/h3-4,7,10,13,16,19-20H,5-6H2,1-2H3,(H,29,30)
InChIKeyXKLICQWRYRXPHA-UHFFFAOYSA-N
MW449.41 g/mol
LogP4.35
Rot. Bonds8

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

2,6-bis(difluoromethyl)-4-[3-(2-propan-2-yloxyethoxy)-1H-indazol-5-yl]-3,4-dihydropyridine-3,5-dicarbonitrile (PubChem CID 91407921) 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]-3,4-dihydropyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2,6-bis(difluoromethyl)-4-[3-(2-propan-2-yloxyethoxy)-1H-indazol-5-yl]-3,4-dihydropyridine-3,5-dicarbonitrile
PubChem CID91407921
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]-3,4-dihydropyridine-3,5-dicarbonitrile
SMILESCC(C)OCCOc1n[nH]c2ccc(C3C(C#N)=C(C(F)F)N=C(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/h3-4,7,10,13,16,19-20H,5-6H2,1-2H3,(H,29,30)
InChIKeyXKLICQWRYRXPHA-UHFFFAOYSA-N
XLogP4.35
TPSA107.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.41
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,6-dimethyl-4-[3-(2-propan-2-yloxyethoxy)-1H-indazol-5-yl]-3,4-dihydropyridine-3,5-dicarbonitrile
CID 90972646
4-(3-methoxy-1H-indazol-5-yl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarbonitrile
CID 90949339
2,6-dimethyl-4-[3-(2-piperidin-1-ylethoxy)-1H-indazol-5-yl]-3,4-dihydropyridine-3,5-dicarbonitrile
CID 91808180
2-(difluoromethyl)-6-(4-methoxyphenyl)-4-(3-methyl-2H-indazol-5-yl)-1,4-dihydropyridine-3,5-dicarbonitrile
CID 53241341
4-[3-(3,5-difluorophenoxy)-1H-indazol-5-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile
CID 44547996
2-(4-methoxyphenyl)-4-(3-methyl-2H-indazol-5-yl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarbonitrile
CID 53241434
4-[3-(3,5-difluorophenoxy)-1H-indazol-5-yl]-5-isocyano-2,6-dimethyl-1,4-dihydropyridine-3-carbonitrile
CID 58407614
2,6-bis(difluoromethyl)-5-isocyano-4-[3-(2-propan-2-yloxyethoxy)-1H-indazol-5-yl]-1,4-dihydropyridine-3-carbonitrile
CID 58407618
2,6-Bis(difluoromethyl)-4-{3-[2-(propan-2-yloxy)ethoxy]-1H-indazol-5-yl}-1,4-dihydropyridine-3,5-dicarbonitrile
CID 67023822
4-methoxy-3-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-1H-indazole-5-carbonitrile
CID 68930002
4-methoxy-3-[2-[3-(trifluoromethyl)phenyl]ethenyl]-1H-indazole-5-carbonitrile
CID 68930008
4-methoxy-3-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-1H-indazole-5-carbonitrile
CID 68930370

Frequently Asked Questions

What is the IUPAC name of 2,6-bis(difluoromethyl)-4-[3-(2-propan-2-yloxyethoxy)-1H-indazol-5-yl]-3,4-dihydropyridine-3,5-dicarbonitrile?
The IUPAC name of 2,6-bis(difluoromethyl)-4-[3-(2-propan-2-yloxyethoxy)-1H-indazol-5-yl]-3,4-dihydropyridine-3,5-dicarbonitrile (CID 91407921) is 2,6-bis(difluoromethyl)-4-[3-(2-propan-2-yloxyethoxy)-1H-indazol-5-yl]-3,4-dihydropyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2,6-bis(difluoromethyl)-4-[3-(2-propan-2-yloxyethoxy)-1H-indazol-5-yl]-3,4-dihydropyridine-3,5-dicarbonitrile?
The canonical SMILES for 2,6-bis(difluoromethyl)-4-[3-(2-propan-2-yloxyethoxy)-1H-indazol-5-yl]-3,4-dihydropyridine-3,5-dicarbonitrile is CC(C)OCCOc1n[nH]c2ccc(C3C(C#N)=C(C(F)F)N=C(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]-3,4-dihydropyridine-3,5-dicarbonitrile?
The InChIKey is XKLICQWRYRXPHA-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/h3-4,7,10,13,16,19-20H,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]-3,4-dihydropyridine-3,5-dicarbonitrile?
2,6-bis(difluoromethyl)-4-[3-(2-propan-2-yloxyethoxy)-1H-indazol-5-yl]-3,4-dihydropyridine-3,5-dicarbonitrile has a molecular weight of 449.41 g/mol, XLogP of 4.35, 8 rotatable bonds, 1 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]-3,4-dihydropyridine-3,5-dicarbonitrile is sourced from PubChem (CID 91407921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).