1-[4-[2-[[5-tert-butyl-1-[[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]methyl]pyrazol-3-yl]amino]-1,7-dimethylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]propan-2-one

C30H39FN8O2 — CID 167652110

About 1-[4-[2-[[5-tert-butyl-1-[[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]methyl]pyrazol-3-yl]amino]-1,7-dimethylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]propan-2-one

1-[4-[2-[[5-tert-butyl-1-[[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]methyl]pyrazol-3-yl]amino]-1,7-dimethylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]propan-2-one (PubChem CID 167652110) has the molecular formula C30H39FN8O2 and a molecular weight of 562.69 g/mol. Its IUPAC name is 1-[4-[2-[[5-tert-butyl-1-[[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]methyl]pyrazol-3-yl]amino]-1,7-dimethylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]propan-2-one.

Molecular Properties

• Compound Name: 1-[4-[2-[[5-tert-butyl-1-[[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]methyl]pyrazol-3-yl]amino]-1,7-dimethylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]propan-2-one
• PubChem CID: 167652110
• Molecular Formula: C30H39FN8O2
• Molecular Weight: 562.69 g/mol
• Exact Mass: 562.32
• IUPAC Name: 1-[4-[2-[[5-tert-butyl-1-[[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]methyl]pyrazol-3-yl]amino]-1,7-dimethylimidazo[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(CCF)C5)n4)n(C)c3c2C)ccn1
• InChI: InChI=1S/C30H39FN8O2/c1-19(40)13-22-14-23(7-10-32-22)41-24-16-33-28-27(20(24)2)37(6)29(35-28)34-26-15-25(30(3,4)5)39(36-26)18-21-8-11-38(17-21)12-9-31/h7,10,14-16,21H,8-9,11-13,17-18H2,1-6H3,(H,33,34,35,36)/t21-/m0/s1
• InChIKey: JXPXQASWTPIWSZ-NRFANRHFSA-N
• XLogP: 5.12
• TPSA: 102.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.69
LogP ≤ 5	5.12
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)-1-(2-fluoroethyl)pyrrolidin-3-yl]methyl]pyrazol-3-yl]amino]-1,7-dimethylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]propan-2-one?

The IUPAC name of 1-[4-[2-[[5-tert-butyl-1-[[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]methyl]pyrazol-3-yl]amino]-1,7-dimethylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]propan-2-one (CID 167652110) is 1-[4-[2-[[5-tert-butyl-1-[[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]methyl]pyrazol-3-yl]amino]-1,7-dimethylimidazo[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)-1-(2-fluoroethyl)pyrrolidin-3-yl]methyl]pyrazol-3-yl]amino]-1,7-dimethylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]propan-2-one?

The canonical SMILES for 1-[4-[2-[[5-tert-butyl-1-[[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]methyl]pyrazol-3-yl]amino]-1,7-dimethylimidazo[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(CCF)C5)n4)n(C)c3c2C)ccn1.

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

The InChIKey is JXPXQASWTPIWSZ-NRFANRHFSA-N. The full InChI is InChI=1S/C30H39FN8O2/c1-19(40)13-22-14-23(7-10-32-22)41-24-16-33-28-27(20(24)2)37(6)29(35-28)34-26-15-25(30(3,4)5)39(36-26)18-21-8-11-38(17-21)12-9-31/h7,10,14-16,21H,8-9,11-13,17-18H2,1-6H3,(H,33,34,35,36)/t21-/m0/s1.

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

1-[4-[2-[[5-tert-butyl-1-[[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]methyl]pyrazol-3-yl]amino]-1,7-dimethylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]propan-2-one has a molecular weight of 562.69 g/mol, XLogP of 5.12, 10 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)-1-(2-fluoroethyl)pyrrolidin-3-yl]methyl]pyrazol-3-yl]amino]-1,7-dimethylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]propan-2-one is sourced from PubChem (CID 167652110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).