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

C21H19F4N5O2 — CID 58407618

IUPAC2,6-bis(difluoromethyl)-5-isocyano-4-[3-(2-propan-2-yloxyethoxy)-1H-indazol-5-yl]-1,4-dihydropyridine-3-carbonitrile
SMILES[C-]#[N+]C1=C(C(F)F)NC(C(F)F)=C(C#N)C1c1ccc2[nH]nc(OCCOC(C)C)c2c1
InChIInChI=1S/C21H19F4N5O2/c1-10(2)31-6-7-32-21-12-8-11(4-5-14(12)29-30-21)15-13(9-26)16(19(22)23)28-18(20(24)25)17(15)27-3/h4-5,8,10,15,19-20,28H,6-7H2,1-2H3,(H,29,30)
InChIKeyYTYWIGQTIHJBPP-UHFFFAOYSA-N
MW449.41 g/mol
LogP4.49
Rot. Bonds8

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

2,6-bis(difluoromethyl)-5-isocyano-4-[3-(2-propan-2-yloxyethoxy)-1H-indazol-5-yl]-1,4-dihydropyridine-3-carbonitrile (PubChem CID 58407618) has the molecular formula C21H19F4N5O2 and a molecular weight of 449.41 g/mol. Its IUPAC name is 2,6-bis(difluoromethyl)-5-isocyano-4-[3-(2-propan-2-yloxyethoxy)-1H-indazol-5-yl]-1,4-dihydropyridine-3-carbonitrile.

Molecular Properties

Compound Name2,6-bis(difluoromethyl)-5-isocyano-4-[3-(2-propan-2-yloxyethoxy)-1H-indazol-5-yl]-1,4-dihydropyridine-3-carbonitrile
PubChem CID58407618
Molecular FormulaC21H19F4N5O2
Molecular Weight449.41 g/mol
Exact Mass449.15
IUPAC Name2,6-bis(difluoromethyl)-5-isocyano-4-[3-(2-propan-2-yloxyethoxy)-1H-indazol-5-yl]-1,4-dihydropyridine-3-carbonitrile
SMILES[C-]#[N+]C1=C(C(F)F)NC(C(F)F)=C(C#N)C1c1ccc2[nH]nc(OCCOC(C)C)c2c1
InChIInChI=1S/C21H19F4N5O2/c1-10(2)31-6-7-32-21-12-8-11(4-5-14(12)29-30-21)15-13(9-26)16(19(22)23)28-18(20(24)25)17(15)27-3/h4-5,8,10,15,19-20,28H,6-7H2,1-2H3,(H,29,30)
InChIKeyYTYWIGQTIHJBPP-UHFFFAOYSA-N
XLogP4.49
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.41
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-bis(difluoromethyl)-5-isocyano-4-[3-(2-propan-2-yloxyethoxy)-1H-indazol-5-yl]-1,4-dihydropyridine-3-carbonitrile?
The IUPAC name of 2,6-bis(difluoromethyl)-5-isocyano-4-[3-(2-propan-2-yloxyethoxy)-1H-indazol-5-yl]-1,4-dihydropyridine-3-carbonitrile (CID 58407618) is 2,6-bis(difluoromethyl)-5-isocyano-4-[3-(2-propan-2-yloxyethoxy)-1H-indazol-5-yl]-1,4-dihydropyridine-3-carbonitrile.
What is the SMILES notation for 2,6-bis(difluoromethyl)-5-isocyano-4-[3-(2-propan-2-yloxyethoxy)-1H-indazol-5-yl]-1,4-dihydropyridine-3-carbonitrile?
The canonical SMILES for 2,6-bis(difluoromethyl)-5-isocyano-4-[3-(2-propan-2-yloxyethoxy)-1H-indazol-5-yl]-1,4-dihydropyridine-3-carbonitrile is [C-]#[N+]C1=C(C(F)F)NC(C(F)F)=C(C#N)C1c1ccc2[nH]nc(OCCOC(C)C)c2c1.
What is the InChIKey of 2,6-bis(difluoromethyl)-5-isocyano-4-[3-(2-propan-2-yloxyethoxy)-1H-indazol-5-yl]-1,4-dihydropyridine-3-carbonitrile?
The InChIKey is YTYWIGQTIHJBPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F4N5O2/c1-10(2)31-6-7-32-21-12-8-11(4-5-14(12)29-30-21)15-13(9-26)16(19(22)23)28-18(20(24)25)17(15)27-3/h4-5,8,10,15,19-20,28H,6-7H2,1-2H3,(H,29,30).
What are the key properties of 2,6-bis(difluoromethyl)-5-isocyano-4-[3-(2-propan-2-yloxyethoxy)-1H-indazol-5-yl]-1,4-dihydropyridine-3-carbonitrile?
2,6-bis(difluoromethyl)-5-isocyano-4-[3-(2-propan-2-yloxyethoxy)-1H-indazol-5-yl]-1,4-dihydropyridine-3-carbonitrile has a molecular weight of 449.41 g/mol, XLogP of 4.49, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(difluoromethyl)-5-isocyano-4-[3-(2-propan-2-yloxyethoxy)-1H-indazol-5-yl]-1,4-dihydropyridine-3-carbonitrile is sourced from PubChem (CID 58407618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).