1-[(3R)-3-[1-[4-(2,6-difluorophenoxy)phenyl]-4-fluoropyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-fluoro-1-(2-fluoro-6-phenoxy-3-pyridinyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3S)-3-[4-fluoro-1-(2-fluoro-6-phenoxy-3-pyridinyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]prop-2-en-1-one

C76H63F7N14O6 — CID 167532342

About 1-[(3R)-3-[1-[4-(2,6-difluorophenoxy)phenyl]-4-fluoropyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-fluoro-1-(2-fluoro-6-phenoxy-3-pyridinyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3S)-3-[4-fluoro-1-(2-fluoro-6-phenoxy-3-pyridinyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]prop-2-en-1-one

1-[(3R)-3-[1-[4-(2,6-difluorophenoxy)phenyl]-4-fluoropyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-fluoro-1-(2-fluoro-6-phenoxy-3-pyridinyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3S)-3-[4-fluoro-1-(2-fluoro-6-phenoxy-3-pyridinyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 167532342) has the molecular formula C76H63F7N14O6 and a molecular weight of 1401.42 g/mol. Its IUPAC name is 1-[(3R)-3-[1-[4-(2,6-difluorophenoxy)phenyl]-4-fluoropyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-fluoro-1-(2-fluoro-6-phenoxy-3-pyridinyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3S)-3-[4-fluoro-1-(2-fluoro-6-phenoxy-3-pyridinyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(3R)-3-[1-[4-(2,6-difluorophenoxy)phenyl]-4-fluoropyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-fluoro-1-(2-fluoro-6-phenoxy-3-pyridinyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3S)-3-[4-fluoro-1-(2-fluoro-6-phenoxy-3-pyridinyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 167532342
• Molecular Formula: C76H63F7N14O6
• Molecular Weight: 1401.42 g/mol
• Exact Mass: 1400.49
• IUPAC Name: 1-[(3R)-3-[1-[4-(2,6-difluorophenoxy)phenyl]-4-fluoropyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-fluoro-1-(2-fluoro-6-phenoxy-3-pyridinyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3S)-3-[4-fluoro-1-(2-fluoro-6-phenoxy-3-pyridinyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC[C@@H](c2nn(-c3ccc(Oc4c(F)cccc4F)cc3)c3cncc(F)c23)C1.C=CC(=O)N1CCC[C@@H](c2nn(-c3ccc(Oc4ccccc4)nc3F)c3cncc(F)c23)C1.C=CC(=O)N1CCC[C@H](c2nn(-c3ccc(Oc4ccccc4)nc3F)c3cncc(F)c23)C1
• InChI: InChI=1S/C26H21F3N4O2.2C25H21F2N5O2/c1-2-23(34)32-12-4-5-16(15-32)25-24-21(29)13-30-14-22(24)33(31-25)17-8-10-18(11-9-17)35-26-19(27)6-3-7-20(26)28;2*1-2-22(33)31-12-6-7-16(15-31)24-23-18(26)13-28-14-20(23)32(30-24)19-10-11-21(29-25(19)27)34-17-8-4-3-5-9-17/h2-3,6-11,13-14,16H,1,4-5,12,15H2;2*2-5,8-11,13-14,16H,1,6-7,12,15H2/t3*16-/m110/s1
• InChIKey: ADIYUPNAUMPCOM-LRCHNXRESA-N
• XLogP: 15.08
• TPSA: 206.53 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1401.42
LogP ≤ 5	15.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[1-[4-(2,6-difluorophenoxy)phenyl]-4-fluoropyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-fluoro-1-(2-fluoro-6-phenoxy-3-pyridinyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3S)-3-[4-fluoro-1-(2-fluoro-6-phenoxy-3-pyridinyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(3R)-3-[1-[4-(2,6-difluorophenoxy)phenyl]-4-fluoropyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-fluoro-1-(2-fluoro-6-phenoxy-3-pyridinyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3S)-3-[4-fluoro-1-(2-fluoro-6-phenoxy-3-pyridinyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]prop-2-en-1-one (CID 167532342) is 1-[(3R)-3-[1-[4-(2,6-difluorophenoxy)phenyl]-4-fluoropyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-fluoro-1-(2-fluoro-6-phenoxy-3-pyridinyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3S)-3-[4-fluoro-1-(2-fluoro-6-phenoxy-3-pyridinyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(3R)-3-[1-[4-(2,6-difluorophenoxy)phenyl]-4-fluoropyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-fluoro-1-(2-fluoro-6-phenoxy-3-pyridinyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3S)-3-[4-fluoro-1-(2-fluoro-6-phenoxy-3-pyridinyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(3R)-3-[1-[4-(2,6-difluorophenoxy)phenyl]-4-fluoropyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-fluoro-1-(2-fluoro-6-phenoxy-3-pyridinyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3S)-3-[4-fluoro-1-(2-fluoro-6-phenoxy-3-pyridinyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC[C@@H](c2nn(-c3ccc(Oc4c(F)cccc4F)cc3)c3cncc(F)c23)C1.C=CC(=O)N1CCC[C@@H](c2nn(-c3ccc(Oc4ccccc4)nc3F)c3cncc(F)c23)C1.C=CC(=O)N1CCC[C@H](c2nn(-c3ccc(Oc4ccccc4)nc3F)c3cncc(F)c23)C1.

What is the InChIKey of 1-[(3R)-3-[1-[4-(2,6-difluorophenoxy)phenyl]-4-fluoropyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-fluoro-1-(2-fluoro-6-phenoxy-3-pyridinyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3S)-3-[4-fluoro-1-(2-fluoro-6-phenoxy-3-pyridinyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is ADIYUPNAUMPCOM-LRCHNXRESA-N. The full InChI is InChI=1S/C26H21F3N4O2.2C25H21F2N5O2/c1-2-23(34)32-12-4-5-16(15-32)25-24-21(29)13-30-14-22(24)33(31-25)17-8-10-18(11-9-17)35-26-19(27)6-3-7-20(26)28;2*1-2-22(33)31-12-6-7-16(15-31)24-23-18(26)13-28-14-20(23)32(30-24)19-10-11-21(29-25(19)27)34-17-8-4-3-5-9-17/h2-3,6-11,13-14,16H,1,4-5,12,15H2;2*2-5,8-11,13-14,16H,1,6-7,12,15H2/t3*16-/m110/s1.

What are the key properties of 1-[(3R)-3-[1-[4-(2,6-difluorophenoxy)phenyl]-4-fluoropyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-fluoro-1-(2-fluoro-6-phenoxy-3-pyridinyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3S)-3-[4-fluoro-1-(2-fluoro-6-phenoxy-3-pyridinyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]prop-2-en-1-one?

1-[(3R)-3-[1-[4-(2,6-difluorophenoxy)phenyl]-4-fluoropyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-fluoro-1-(2-fluoro-6-phenoxy-3-pyridinyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3S)-3-[4-fluoro-1-(2-fluoro-6-phenoxy-3-pyridinyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 1401.42 g/mol, XLogP of 15.08, 15 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-3-[1-[4-(2,6-difluorophenoxy)phenyl]-4-fluoropyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-fluoro-1-(2-fluoro-6-phenoxy-3-pyridinyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3S)-3-[4-fluoro-1-(2-fluoro-6-phenoxy-3-pyridinyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 167532342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).