1-[4-[2-[[5-tert-butyl-1-[(3S)-oxolan-3-yl]pyrazol-3-yl]amino]-7-(difluoromethyl)-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]propan-2-one

C27H31F2N7O3 — CID 167651326

About 1-[4-[2-[[5-tert-butyl-1-[(3S)-oxolan-3-yl]pyrazol-3-yl]amino]-7-(difluoromethyl)-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]propan-2-one

1-[4-[2-[[5-tert-butyl-1-[(3S)-oxolan-3-yl]pyrazol-3-yl]amino]-7-(difluoromethyl)-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]propan-2-one (PubChem CID 167651326) has the molecular formula C27H31F2N7O3 and a molecular weight of 539.59 g/mol. Its IUPAC name is 1-[4-[2-[[5-tert-butyl-1-[(3S)-oxolan-3-yl]pyrazol-3-yl]amino]-7-(difluoromethyl)-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-[(3S)-oxolan-3-yl]pyrazol-3-yl]amino]-7-(difluoromethyl)-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]propan-2-one
• PubChem CID: 167651326
• Molecular Formula: C27H31F2N7O3
• Molecular Weight: 539.59 g/mol
• Exact Mass: 539.25
• IUPAC Name: 1-[4-[2-[[5-tert-butyl-1-[(3S)-oxolan-3-yl]pyrazol-3-yl]amino]-7-(difluoromethyl)-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@H]5CCOC5)n4)n(C)c3c2C(F)F)ccn1
• InChI: InChI=1S/C27H31F2N7O3/c1-15(37)10-16-11-18(6-8-30-16)39-19-13-31-25-23(22(19)24(28)29)35(5)26(33-25)32-21-12-20(27(2,3)4)36(34-21)17-7-9-38-14-17/h6,8,11-13,17,24H,7,9-10,14H2,1-5H3,(H,31,32,33,34)/t17-/m0/s1
• InChIKey: JEIIMBKFDILHTJ-KRWDZBQOSA-N
• XLogP: 5.42
• TPSA: 108.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.59
LogP ≤ 5	5.42
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-[(3S)-oxolan-3-yl]pyrazol-3-yl]amino]-7-(difluoromethyl)-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-[(3S)-oxolan-3-yl]pyrazol-3-yl]amino]-7-(difluoromethyl)-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]propan-2-one (CID 167651326) is 1-[4-[2-[[5-tert-butyl-1-[(3S)-oxolan-3-yl]pyrazol-3-yl]amino]-7-(difluoromethyl)-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-[(3S)-oxolan-3-yl]pyrazol-3-yl]amino]-7-(difluoromethyl)-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-[(3S)-oxolan-3-yl]pyrazol-3-yl]amino]-7-(difluoromethyl)-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@H]5CCOC5)n4)n(C)c3c2C(F)F)ccn1.

What is the InChIKey of 1-[4-[2-[[5-tert-butyl-1-[(3S)-oxolan-3-yl]pyrazol-3-yl]amino]-7-(difluoromethyl)-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]propan-2-one?

The InChIKey is JEIIMBKFDILHTJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H31F2N7O3/c1-15(37)10-16-11-18(6-8-30-16)39-19-13-31-25-23(22(19)24(28)29)35(5)26(33-25)32-21-12-20(27(2,3)4)36(34-21)17-7-9-38-14-17/h6,8,11-13,17,24H,7,9-10,14H2,1-5H3,(H,31,32,33,34)/t17-/m0/s1.

What are the key properties of 1-[4-[2-[[5-tert-butyl-1-[(3S)-oxolan-3-yl]pyrazol-3-yl]amino]-7-(difluoromethyl)-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]propan-2-one?

1-[4-[2-[[5-tert-butyl-1-[(3S)-oxolan-3-yl]pyrazol-3-yl]amino]-7-(difluoromethyl)-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]propan-2-one has a molecular weight of 539.59 g/mol, XLogP of 5.42, 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-[(3S)-oxolan-3-yl]pyrazol-3-yl]amino]-7-(difluoromethyl)-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]propan-2-one is sourced from PubChem (CID 167651326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).