1-[4-[2-[[5-tert-butyl-1-[[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]methyl]pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]propan-2-one

C29H36F2N8O2 — CID 167651984

About 1-[4-[2-[[5-tert-butyl-1-[[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]methyl]pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]propan-2-one

1-[4-[2-[[5-tert-butyl-1-[[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]methyl]pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]propan-2-one (PubChem CID 167651984) has the molecular formula C29H36F2N8O2 and a molecular weight of 566.66 g/mol. Its IUPAC name is 1-[4-[2-[[5-tert-butyl-1-[[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]methyl]pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]propan-2-one.

Molecular Properties

• Compound Name: 1-[4-[2-[[5-tert-butyl-1-[[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]methyl]pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]propan-2-one
• PubChem CID: 167651984
• Molecular Formula: C29H36F2N8O2
• Molecular Weight: 566.66 g/mol
• Exact Mass: 566.29
• IUPAC Name: 1-[4-[2-[[5-tert-butyl-1-[[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]methyl]pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]propan-2-one
• SMILES: CC(=O)Cc1cc(Oc2cnc3nc(Nc4cc(C(C)(C)C)n(C[C@@H]5CCN(C)CC5(F)F)n4)n(C)c3c2)ccn1
• InChI: InChI=1S/C29H36F2N8O2/c1-18(40)11-20-12-21(7-9-32-20)41-22-13-23-26(33-15-22)35-27(38(23)6)34-25-14-24(28(2,3)4)39(36-25)16-19-8-10-37(5)17-29(19,30)31/h7,9,12-15,19H,8,10-11,16-17H2,1-6H3,(H,33,34,35,36)/t19-/m0/s1
• InChIKey: REWKTFGANWWDOE-IBGZPJMESA-N
• XLogP: 5.11
• TPSA: 102.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.66
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[[5-tert-butyl-1-[[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]methyl]pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]propan-2-one?

The IUPAC name of 1-[4-[2-[[5-tert-butyl-1-[[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]methyl]pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]propan-2-one (CID 167651984) is 1-[4-[2-[[5-tert-butyl-1-[[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]methyl]pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]propan-2-one.

What is the SMILES notation for 1-[4-[2-[[5-tert-butyl-1-[[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]methyl]pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]propan-2-one?

The canonical SMILES for 1-[4-[2-[[5-tert-butyl-1-[[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]methyl]pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]propan-2-one is CC(=O)Cc1cc(Oc2cnc3nc(Nc4cc(C(C)(C)C)n(C[C@@H]5CCN(C)CC5(F)F)n4)n(C)c3c2)ccn1.

What is the InChIKey of 1-[4-[2-[[5-tert-butyl-1-[[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]methyl]pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]propan-2-one?

The InChIKey is REWKTFGANWWDOE-IBGZPJMESA-N. The full InChI is InChI=1S/C29H36F2N8O2/c1-18(40)11-20-12-21(7-9-32-20)41-22-13-23-26(33-15-22)35-27(38(23)6)34-25-14-24(28(2,3)4)39(36-25)16-19-8-10-37(5)17-29(19,30)31/h7,9,12-15,19H,8,10-11,16-17H2,1-6H3,(H,33,34,35,36)/t19-/m0/s1.

What are the key properties of 1-[4-[2-[[5-tert-butyl-1-[[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]methyl]pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]propan-2-one?

1-[4-[2-[[5-tert-butyl-1-[[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]methyl]pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]propan-2-one has a molecular weight of 566.66 g/mol, XLogP of 5.11, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[[5-tert-butyl-1-[[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]methyl]pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]propan-2-one is sourced from PubChem (CID 167651984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).