2,2-difluoro-N-[(1R)-2-[3-[5-(1-fluoroethyl)-1,3,4-oxadiazol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclohexyl]propanamide

C20H22F3N5O3 — CID 137472407

About 2,2-difluoro-N-[(1R)-2-[3-[5-(1-fluoroethyl)-1,3,4-oxadiazol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclohexyl]propanamide

2,2-difluoro-N-[(1R)-2-[3-[5-(1-fluoroethyl)-1,3,4-oxadiazol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclohexyl]propanamide (PubChem CID 137472407) has the molecular formula C20H22F3N5O3 and a molecular weight of 437.42 g/mol. Its IUPAC name is 2,2-difluoro-N-[(1R)-2-[3-[5-(1-fluoroethyl)-1,3,4-oxadiazol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclohexyl]propanamide.

Molecular Properties

• Compound Name: 2,2-difluoro-N-[(1R)-2-[3-[5-(1-fluoroethyl)-1,3,4-oxadiazol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclohexyl]propanamide
• PubChem CID: 137472407
• Molecular Formula: C20H22F3N5O3
• Molecular Weight: 437.42 g/mol
• Exact Mass: 437.17
• IUPAC Name: 2,2-difluoro-N-[(1R)-2-[3-[5-(1-fluoroethyl)-1,3,4-oxadiazol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclohexyl]propanamide
• SMILES: CC(F)c1nnc(-c2cnc3c(c2)C(=O)N(C2CCCC[C@H]2NC(=O)C(C)(F)F)C3)o1
• InChI: InChI=1S/C20H22F3N5O3/c1-10(21)16-26-27-17(31-16)11-7-12-14(24-8-11)9-28(18(12)29)15-6-4-3-5-13(15)25-19(30)20(2,22)23/h7-8,10,13,15H,3-6,9H2,1-2H3,(H,25,30)/t10?,13-,15?/m1/s1
• InChIKey: LCTIOYDJCWMBKU-VROQLPPWSA-N
• XLogP: 3.20
• TPSA: 101.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.42
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-[(1R)-2-[3-[5-(1-fluoroethyl)-1,3,4-oxadiazol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclohexyl]propanamide?

The IUPAC name of 2,2-difluoro-N-[(1R)-2-[3-[5-(1-fluoroethyl)-1,3,4-oxadiazol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclohexyl]propanamide (CID 137472407) is 2,2-difluoro-N-[(1R)-2-[3-[5-(1-fluoroethyl)-1,3,4-oxadiazol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclohexyl]propanamide.

What is the SMILES notation for 2,2-difluoro-N-[(1R)-2-[3-[5-(1-fluoroethyl)-1,3,4-oxadiazol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclohexyl]propanamide?

The canonical SMILES for 2,2-difluoro-N-[(1R)-2-[3-[5-(1-fluoroethyl)-1,3,4-oxadiazol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclohexyl]propanamide is CC(F)c1nnc(-c2cnc3c(c2)C(=O)N(C2CCCC[C@H]2NC(=O)C(C)(F)F)C3)o1.

What is the InChIKey of 2,2-difluoro-N-[(1R)-2-[3-[5-(1-fluoroethyl)-1,3,4-oxadiazol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclohexyl]propanamide?

The InChIKey is LCTIOYDJCWMBKU-VROQLPPWSA-N. The full InChI is InChI=1S/C20H22F3N5O3/c1-10(21)16-26-27-17(31-16)11-7-12-14(24-8-11)9-28(18(12)29)15-6-4-3-5-13(15)25-19(30)20(2,22)23/h7-8,10,13,15H,3-6,9H2,1-2H3,(H,25,30)/t10?,13-,15?/m1/s1.

What are the key properties of 2,2-difluoro-N-[(1R)-2-[3-[5-(1-fluoroethyl)-1,3,4-oxadiazol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclohexyl]propanamide?

2,2-difluoro-N-[(1R)-2-[3-[5-(1-fluoroethyl)-1,3,4-oxadiazol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclohexyl]propanamide has a molecular weight of 437.42 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-difluoro-N-[(1R)-2-[3-[5-(1-fluoroethyl)-1,3,4-oxadiazol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclohexyl]propanamide is sourced from PubChem (CID 137472407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).