6-cyclopropyl-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide

C22H22F2N4O3 — CID 78876498

IUPAC6-cyclopropyl-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
SMILESCNC(=O)C(NC(=O)c1cc(C2CC2)nc2onc(C(C)C)c12)c1ccc(F)c(F)c1
InChIInChI=1S/C22H22F2N4O3/c1-10(2)18-17-13(9-16(11-4-5-11)26-22(17)31-28-18)20(29)27-19(21(30)25-3)12-6-7-14(23)15(24)8-12/h6-11,19H,4-5H2,1-3H3,(H,25,30)(H,27,29)
InChIKeyGHFICIZDIKQYBZ-UHFFFAOYSA-N
MW428.44 g/mol
LogP3.72
Rot. Bonds6

About 6-cyclopropyl-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide

6-cyclopropyl-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide (PubChem CID 78876498) has the molecular formula C22H22F2N4O3 and a molecular weight of 428.44 g/mol. Its IUPAC name is 6-cyclopropyl-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide.

Molecular Properties

Compound Name6-cyclopropyl-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
PubChem CID78876498
Molecular FormulaC22H22F2N4O3
Molecular Weight428.44 g/mol
Exact Mass428.17
IUPAC Name6-cyclopropyl-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
SMILESCNC(=O)C(NC(=O)c1cc(C2CC2)nc2onc(C(C)C)c12)c1ccc(F)c(F)c1
InChIInChI=1S/C22H22F2N4O3/c1-10(2)18-17-13(9-16(11-4-5-11)26-22(17)31-28-18)20(29)27-19(21(30)25-3)12-6-7-14(23)15(24)8-12/h6-11,19H,4-5H2,1-3H3,(H,25,30)(H,27,29)
InChIKeyGHFICIZDIKQYBZ-UHFFFAOYSA-N
XLogP3.72
TPSA97.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide?
The IUPAC name of 6-cyclopropyl-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide (CID 78876498) is 6-cyclopropyl-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide.
What is the SMILES notation for 6-cyclopropyl-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide?
The canonical SMILES for 6-cyclopropyl-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide is CNC(=O)C(NC(=O)c1cc(C2CC2)nc2onc(C(C)C)c12)c1ccc(F)c(F)c1.
What is the InChIKey of 6-cyclopropyl-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide?
The InChIKey is GHFICIZDIKQYBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N4O3/c1-10(2)18-17-13(9-16(11-4-5-11)26-22(17)31-28-18)20(29)27-19(21(30)25-3)12-6-7-14(23)15(24)8-12/h6-11,19H,4-5H2,1-3H3,(H,25,30)(H,27,29).
What are the key properties of 6-cyclopropyl-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide?
6-cyclopropyl-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide has a molecular weight of 428.44 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide is sourced from PubChem (CID 78876498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).