4-[[3-[1-(2,2-difluoroethyl)-3-(difluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzaldehyde

C21H18F4N6O — CID 166522249

IUPAC4-[[3-[1-(2,2-difluoroethyl)-3-(difluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzaldehyde
SMILESCCc1cc(Nc2nccn3c(-c4cn(CC(F)F)nc4C(F)F)cnc23)ccc1C=O
InChIInChI=1S/C21H18F4N6O/c1-2-12-7-14(4-3-13(12)11-32)28-20-21-27-8-16(31(21)6-5-26-20)15-9-30(10-17(22)23)29-18(15)19(24)25/h3-9,11,17,19H,2,10H2,1H3,(H,26,28)
InChIKeySAVLSEPHQASDCX-UHFFFAOYSA-N
MW446.41 g/mol
LogP4.91
Rot. Bonds8

About 4-[[3-[1-(2,2-difluoroethyl)-3-(difluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzaldehyde

4-[[3-[1-(2,2-difluoroethyl)-3-(difluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzaldehyde (PubChem CID 166522249) has the molecular formula C21H18F4N6O and a molecular weight of 446.41 g/mol. Its IUPAC name is 4-[[3-[1-(2,2-difluoroethyl)-3-(difluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzaldehyde.

Molecular Properties

Compound Name4-[[3-[1-(2,2-difluoroethyl)-3-(difluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzaldehyde
PubChem CID166522249
Molecular FormulaC21H18F4N6O
Molecular Weight446.41 g/mol
Exact Mass446.15
IUPAC Name4-[[3-[1-(2,2-difluoroethyl)-3-(difluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzaldehyde
SMILESCCc1cc(Nc2nccn3c(-c4cn(CC(F)F)nc4C(F)F)cnc23)ccc1C=O
InChIInChI=1S/C21H18F4N6O/c1-2-12-7-14(4-3-13(12)11-32)28-20-21-27-8-16(31(21)6-5-26-20)15-9-30(10-17(22)23)29-18(15)19(24)25/h3-9,11,17,19H,2,10H2,1H3,(H,26,28)
InChIKeySAVLSEPHQASDCX-UHFFFAOYSA-N
XLogP4.91
TPSA77.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.41
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[1-(2,2-difluoroethyl)-3-(difluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzaldehyde?
The IUPAC name of 4-[[3-[1-(2,2-difluoroethyl)-3-(difluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzaldehyde (CID 166522249) is 4-[[3-[1-(2,2-difluoroethyl)-3-(difluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzaldehyde.
What is the SMILES notation for 4-[[3-[1-(2,2-difluoroethyl)-3-(difluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzaldehyde?
The canonical SMILES for 4-[[3-[1-(2,2-difluoroethyl)-3-(difluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzaldehyde is CCc1cc(Nc2nccn3c(-c4cn(CC(F)F)nc4C(F)F)cnc23)ccc1C=O.
What is the InChIKey of 4-[[3-[1-(2,2-difluoroethyl)-3-(difluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzaldehyde?
The InChIKey is SAVLSEPHQASDCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F4N6O/c1-2-12-7-14(4-3-13(12)11-32)28-20-21-27-8-16(31(21)6-5-26-20)15-9-30(10-17(22)23)29-18(15)19(24)25/h3-9,11,17,19H,2,10H2,1H3,(H,26,28).
What are the key properties of 4-[[3-[1-(2,2-difluoroethyl)-3-(difluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzaldehyde?
4-[[3-[1-(2,2-difluoroethyl)-3-(difluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzaldehyde has a molecular weight of 446.41 g/mol, XLogP of 4.91, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[1-(2,2-difluoroethyl)-3-(difluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzaldehyde is sourced from PubChem (CID 166522249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).