ethyl 5-[[6-(difluoromethyl)pyridine-2-carbonyl]amino]-2-(oxan-4-yl)pyrazolo[1,5-a]pyridine-6-carboxylate

C22H22F2N4O4 — CID 155186656

IUPACethyl 5-[[6-(difluoromethyl)pyridine-2-carbonyl]amino]-2-(oxan-4-yl)pyrazolo[1,5-a]pyridine-6-carboxylate
SMILESCCOC(=O)c1cn2nc(C3CCOCC3)cc2cc1NC(=O)c1cccc(C(F)F)n1
InChIInChI=1S/C22H22F2N4O4/c1-2-32-22(30)15-12-28-14(10-18(27-28)13-6-8-31-9-7-13)11-19(15)26-21(29)17-5-3-4-16(25-17)20(23)24/h3-5,10-13,20H,2,6-9H2,1H3,(H,26,29)
InChIKeyQTCBOUWHEZVHHZ-UHFFFAOYSA-N
MW444.44 g/mol
LogP3.99
Rot. Bonds6

About ethyl 5-[[6-(difluoromethyl)pyridine-2-carbonyl]amino]-2-(oxan-4-yl)pyrazolo[1,5-a]pyridine-6-carboxylate

ethyl 5-[[6-(difluoromethyl)pyridine-2-carbonyl]amino]-2-(oxan-4-yl)pyrazolo[1,5-a]pyridine-6-carboxylate (PubChem CID 155186656) has the molecular formula C22H22F2N4O4 and a molecular weight of 444.44 g/mol. Its IUPAC name is ethyl 5-[[6-(difluoromethyl)pyridine-2-carbonyl]amino]-2-(oxan-4-yl)pyrazolo[1,5-a]pyridine-6-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[6-(difluoromethyl)pyridine-2-carbonyl]amino]-2-(oxan-4-yl)pyrazolo[1,5-a]pyridine-6-carboxylate
PubChem CID155186656
Molecular FormulaC22H22F2N4O4
Molecular Weight444.44 g/mol
Exact Mass444.16
IUPAC Nameethyl 5-[[6-(difluoromethyl)pyridine-2-carbonyl]amino]-2-(oxan-4-yl)pyrazolo[1,5-a]pyridine-6-carboxylate
SMILESCCOC(=O)c1cn2nc(C3CCOCC3)cc2cc1NC(=O)c1cccc(C(F)F)n1
InChIInChI=1S/C22H22F2N4O4/c1-2-32-22(30)15-12-28-14(10-18(27-28)13-6-8-31-9-7-13)11-19(15)26-21(29)17-5-3-4-16(25-17)20(23)24/h3-5,10-13,20H,2,6-9H2,1H3,(H,26,29)
InChIKeyQTCBOUWHEZVHHZ-UHFFFAOYSA-N
XLogP3.99
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.44
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[6-(difluoromethyl)pyridine-2-carbonyl]amino]-2-(oxan-4-yl)pyrazolo[1,5-a]pyridine-6-carboxylate?
The IUPAC name of ethyl 5-[[6-(difluoromethyl)pyridine-2-carbonyl]amino]-2-(oxan-4-yl)pyrazolo[1,5-a]pyridine-6-carboxylate (CID 155186656) is ethyl 5-[[6-(difluoromethyl)pyridine-2-carbonyl]amino]-2-(oxan-4-yl)pyrazolo[1,5-a]pyridine-6-carboxylate.
What is the SMILES notation for ethyl 5-[[6-(difluoromethyl)pyridine-2-carbonyl]amino]-2-(oxan-4-yl)pyrazolo[1,5-a]pyridine-6-carboxylate?
The canonical SMILES for ethyl 5-[[6-(difluoromethyl)pyridine-2-carbonyl]amino]-2-(oxan-4-yl)pyrazolo[1,5-a]pyridine-6-carboxylate is CCOC(=O)c1cn2nc(C3CCOCC3)cc2cc1NC(=O)c1cccc(C(F)F)n1.
What is the InChIKey of ethyl 5-[[6-(difluoromethyl)pyridine-2-carbonyl]amino]-2-(oxan-4-yl)pyrazolo[1,5-a]pyridine-6-carboxylate?
The InChIKey is QTCBOUWHEZVHHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N4O4/c1-2-32-22(30)15-12-28-14(10-18(27-28)13-6-8-31-9-7-13)11-19(15)26-21(29)17-5-3-4-16(25-17)20(23)24/h3-5,10-13,20H,2,6-9H2,1H3,(H,26,29).
What are the key properties of ethyl 5-[[6-(difluoromethyl)pyridine-2-carbonyl]amino]-2-(oxan-4-yl)pyrazolo[1,5-a]pyridine-6-carboxylate?
ethyl 5-[[6-(difluoromethyl)pyridine-2-carbonyl]amino]-2-(oxan-4-yl)pyrazolo[1,5-a]pyridine-6-carboxylate has a molecular weight of 444.44 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[6-(difluoromethyl)pyridine-2-carbonyl]amino]-2-(oxan-4-yl)pyrazolo[1,5-a]pyridine-6-carboxylate is sourced from PubChem (CID 155186656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).