N-[(1S)-6-[3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2,2-difluorocyclohexyl]-3,3,3-trifluoro-2,2-dimethylpropanamide

C21H20F7N5O3 — CID 138625993

About N-[(1S)-6-[3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2,2-difluorocyclohexyl]-3,3,3-trifluoro-2,2-dimethylpropanamide

N-[(1S)-6-[3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2,2-difluorocyclohexyl]-3,3,3-trifluoro-2,2-dimethylpropanamide (PubChem CID 138625993) has the molecular formula C21H20F7N5O3 and a molecular weight of 523.41 g/mol. Its IUPAC name is N-[(1S)-6-[3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2,2-difluorocyclohexyl]-3,3,3-trifluoro-2,2-dimethylpropanamide.

Molecular Properties

• Compound Name: N-[(1S)-6-[3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2,2-difluorocyclohexyl]-3,3,3-trifluoro-2,2-dimethylpropanamide
• PubChem CID: 138625993
• Molecular Formula: C21H20F7N5O3
• Molecular Weight: 523.41 g/mol
• Exact Mass: 523.15
• IUPAC Name: N-[(1S)-6-[3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2,2-difluorocyclohexyl]-3,3,3-trifluoro-2,2-dimethylpropanamide
• SMILES: CC(C)(C(=O)N[C@H]1C(N2Cc3ncc(-c4nnc(C(F)F)o4)cc3C2=O)CCCC1(F)F)C(F)(F)F
• InChI: InChI=1S/C21H20F7N5O3/c1-19(2,21(26,27)28)18(35)30-13-12(4-3-5-20(13,24)25)33-8-11-10(17(33)34)6-9(7-29-11)15-31-32-16(36-15)14(22)23/h6-7,12-14H,3-5,8H2,1-2H3,(H,30,35)/t12?,13-/m0/s1
• InChIKey: KXWDTKTZGULFKO-ABLWVSNPSA-N
• XLogP: 4.29
• TPSA: 101.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.41
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-6-[3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2,2-difluorocyclohexyl]-3,3,3-trifluoro-2,2-dimethylpropanamide?

The IUPAC name of N-[(1S)-6-[3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2,2-difluorocyclohexyl]-3,3,3-trifluoro-2,2-dimethylpropanamide (CID 138625993) is N-[(1S)-6-[3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2,2-difluorocyclohexyl]-3,3,3-trifluoro-2,2-dimethylpropanamide.

What is the SMILES notation for N-[(1S)-6-[3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2,2-difluorocyclohexyl]-3,3,3-trifluoro-2,2-dimethylpropanamide?

The canonical SMILES for N-[(1S)-6-[3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2,2-difluorocyclohexyl]-3,3,3-trifluoro-2,2-dimethylpropanamide is CC(C)(C(=O)N[C@H]1C(N2Cc3ncc(-c4nnc(C(F)F)o4)cc3C2=O)CCCC1(F)F)C(F)(F)F.

What is the InChIKey of N-[(1S)-6-[3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2,2-difluorocyclohexyl]-3,3,3-trifluoro-2,2-dimethylpropanamide?

The InChIKey is KXWDTKTZGULFKO-ABLWVSNPSA-N. The full InChI is InChI=1S/C21H20F7N5O3/c1-19(2,21(26,27)28)18(35)30-13-12(4-3-5-20(13,24)25)33-8-11-10(17(33)34)6-9(7-29-11)15-31-32-16(36-15)14(22)23/h6-7,12-14H,3-5,8H2,1-2H3,(H,30,35)/t12?,13-/m0/s1.

What are the key properties of N-[(1S)-6-[3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2,2-difluorocyclohexyl]-3,3,3-trifluoro-2,2-dimethylpropanamide?

N-[(1S)-6-[3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2,2-difluorocyclohexyl]-3,3,3-trifluoro-2,2-dimethylpropanamide has a molecular weight of 523.41 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-6-[3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2,2-difluorocyclohexyl]-3,3,3-trifluoro-2,2-dimethylpropanamide is sourced from PubChem (CID 138625993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).