3-[4-(difluoromethyl)-2-methyl-6-oxopyrazolo[3,4-b]pyridin-7-yl]-N-[(1S)-1-(4-pyrrol-1-ylphenyl)ethyl]propanamide

C23H23F2N5O2 — CID 51856742

About 3-[4-(difluoromethyl)-2-methyl-6-oxopyrazolo[3,4-b]pyridin-7-yl]-N-[(1S)-1-(4-pyrrol-1-ylphenyl)ethyl]propanamide

3-[4-(difluoromethyl)-2-methyl-6-oxopyrazolo[3,4-b]pyridin-7-yl]-N-[(1S)-1-(4-pyrrol-1-ylphenyl)ethyl]propanamide (PubChem CID 51856742) has the molecular formula C23H23F2N5O2 and a molecular weight of 439.47 g/mol. Its IUPAC name is 3-[4-(difluoromethyl)-2-methyl-6-oxopyrazolo[3,4-b]pyridin-7-yl]-N-[(1S)-1-(4-pyrrol-1-ylphenyl)ethyl]propanamide.

Molecular Properties

• Compound Name: 3-[4-(difluoromethyl)-2-methyl-6-oxopyrazolo[3,4-b]pyridin-7-yl]-N-[(1S)-1-(4-pyrrol-1-ylphenyl)ethyl]propanamide
• PubChem CID: 51856742
• Molecular Formula: C23H23F2N5O2
• Molecular Weight: 439.47 g/mol
• Exact Mass: 439.18
• IUPAC Name: 3-[4-(difluoromethyl)-2-methyl-6-oxopyrazolo[3,4-b]pyridin-7-yl]-N-[(1S)-1-(4-pyrrol-1-ylphenyl)ethyl]propanamide
• SMILES: C[C@H](NC(=O)CCn1c(=O)cc(C(F)F)c2cn(C)nc21)c1ccc(-n2cccc2)cc1
• InChI: InChI=1S/C23H23F2N5O2/c1-15(16-5-7-17(8-6-16)29-10-3-4-11-29)26-20(31)9-12-30-21(32)13-18(22(24)25)19-14-28(2)27-23(19)30/h3-8,10-11,13-15,22H,9,12H2,1-2H3,(H,26,31)/t15-/m0/s1
• InChIKey: SCJLQFKWJARIQM-HNNXBMFYSA-N
• XLogP: 3.73
• TPSA: 73.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.47
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[4-(difluoromethyl)-2-methyl-6-oxopyrazolo[3,4-b]pyridin-7-yl]-N-[(1S)-1-(4-pyrrol-1-ylphenyl)ethyl]propanamide?

The IUPAC name of 3-[4-(difluoromethyl)-2-methyl-6-oxopyrazolo[3,4-b]pyridin-7-yl]-N-[(1S)-1-(4-pyrrol-1-ylphenyl)ethyl]propanamide (CID 51856742) is 3-[4-(difluoromethyl)-2-methyl-6-oxopyrazolo[3,4-b]pyridin-7-yl]-N-[(1S)-1-(4-pyrrol-1-ylphenyl)ethyl]propanamide.

What is the SMILES notation for 3-[4-(difluoromethyl)-2-methyl-6-oxopyrazolo[3,4-b]pyridin-7-yl]-N-[(1S)-1-(4-pyrrol-1-ylphenyl)ethyl]propanamide?

The canonical SMILES for 3-[4-(difluoromethyl)-2-methyl-6-oxopyrazolo[3,4-b]pyridin-7-yl]-N-[(1S)-1-(4-pyrrol-1-ylphenyl)ethyl]propanamide is C[C@H](NC(=O)CCn1c(=O)cc(C(F)F)c2cn(C)nc21)c1ccc(-n2cccc2)cc1.

What is the InChIKey of 3-[4-(difluoromethyl)-2-methyl-6-oxopyrazolo[3,4-b]pyridin-7-yl]-N-[(1S)-1-(4-pyrrol-1-ylphenyl)ethyl]propanamide?

The InChIKey is SCJLQFKWJARIQM-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H23F2N5O2/c1-15(16-5-7-17(8-6-16)29-10-3-4-11-29)26-20(31)9-12-30-21(32)13-18(22(24)25)19-14-28(2)27-23(19)30/h3-8,10-11,13-15,22H,9,12H2,1-2H3,(H,26,31)/t15-/m0/s1.

What are the key properties of 3-[4-(difluoromethyl)-2-methyl-6-oxopyrazolo[3,4-b]pyridin-7-yl]-N-[(1S)-1-(4-pyrrol-1-ylphenyl)ethyl]propanamide?

3-[4-(difluoromethyl)-2-methyl-6-oxopyrazolo[3,4-b]pyridin-7-yl]-N-[(1S)-1-(4-pyrrol-1-ylphenyl)ethyl]propanamide has a molecular weight of 439.47 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(difluoromethyl)-2-methyl-6-oxopyrazolo[3,4-b]pyridin-7-yl]-N-[(1S)-1-(4-pyrrol-1-ylphenyl)ethyl]propanamide is sourced from PubChem (CID 51856742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).