ethyl 3-(3,3-difluorocyclobutyl)-4-[6-[4-[(methylideneamino)methyl]piperidin-1-yl]-3-pyridinyl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate

C31H32F2N6O2 — CID 162605300

About ethyl 3-(3,3-difluorocyclobutyl)-4-[6-[4-[(methylideneamino)methyl]piperidin-1-yl]-3-pyridinyl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate

ethyl 3-(3,3-difluorocyclobutyl)-4-[6-[4-[(methylideneamino)methyl]piperidin-1-yl]-3-pyridinyl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate (PubChem CID 162605300) has the molecular formula C31H32F2N6O2 and a molecular weight of 558.63 g/mol. Its IUPAC name is ethyl 3-(3,3-difluorocyclobutyl)-4-[6-[4-[(methylideneamino)methyl]piperidin-1-yl]-3-pyridinyl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-(3,3-difluorocyclobutyl)-4-[6-[4-[(methylideneamino)methyl]piperidin-1-yl]-3-pyridinyl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate
• PubChem CID: 162605300
• Molecular Formula: C31H32F2N6O2
• Molecular Weight: 558.63 g/mol
• Exact Mass: 558.26
• IUPAC Name: ethyl 3-(3,3-difluorocyclobutyl)-4-[6-[4-[(methylideneamino)methyl]piperidin-1-yl]-3-pyridinyl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate
• SMILES: C=NCC1CCN(c2ccc(-c3cc(C(=O)OCC)nc4c3c(C3CC(F)(F)C3)nn4-c3ccccc3)cn2)CC1
• InChI: InChI=1S/C31H32F2N6O2/c1-3-41-30(40)25-15-24(21-9-10-26(35-19-21)38-13-11-20(12-14-38)18-34-2)27-28(22-16-31(32,33)17-22)37-39(29(27)36-25)23-7-5-4-6-8-23/h4-10,15,19-20,22H,2-3,11-14,16-18H2,1H3
• InChIKey: SCVASINWXITVGW-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 85.50 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.63
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3,3-difluorocyclobutyl)-4-[6-[4-[(methylideneamino)methyl]piperidin-1-yl]-3-pyridinyl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate?

The IUPAC name of ethyl 3-(3,3-difluorocyclobutyl)-4-[6-[4-[(methylideneamino)methyl]piperidin-1-yl]-3-pyridinyl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate (CID 162605300) is ethyl 3-(3,3-difluorocyclobutyl)-4-[6-[4-[(methylideneamino)methyl]piperidin-1-yl]-3-pyridinyl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate.

What is the SMILES notation for ethyl 3-(3,3-difluorocyclobutyl)-4-[6-[4-[(methylideneamino)methyl]piperidin-1-yl]-3-pyridinyl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate?

The canonical SMILES for ethyl 3-(3,3-difluorocyclobutyl)-4-[6-[4-[(methylideneamino)methyl]piperidin-1-yl]-3-pyridinyl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate is C=NCC1CCN(c2ccc(-c3cc(C(=O)OCC)nc4c3c(C3CC(F)(F)C3)nn4-c3ccccc3)cn2)CC1.

What is the InChIKey of ethyl 3-(3,3-difluorocyclobutyl)-4-[6-[4-[(methylideneamino)methyl]piperidin-1-yl]-3-pyridinyl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate?

The InChIKey is SCVASINWXITVGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F2N6O2/c1-3-41-30(40)25-15-24(21-9-10-26(35-19-21)38-13-11-20(12-14-38)18-34-2)27-28(22-16-31(32,33)17-22)37-39(29(27)36-25)23-7-5-4-6-8-23/h4-10,15,19-20,22H,2-3,11-14,16-18H2,1H3.

What are the key properties of ethyl 3-(3,3-difluorocyclobutyl)-4-[6-[4-[(methylideneamino)methyl]piperidin-1-yl]-3-pyridinyl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate?

ethyl 3-(3,3-difluorocyclobutyl)-4-[6-[4-[(methylideneamino)methyl]piperidin-1-yl]-3-pyridinyl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate has a molecular weight of 558.63 g/mol, XLogP of 6.09, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-(3,3-difluorocyclobutyl)-4-[6-[4-[(methylideneamino)methyl]piperidin-1-yl]-3-pyridinyl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate is sourced from PubChem (CID 162605300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).