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

C25H29ClN8O3 — CID 157041828

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

N-[4-[2-[[5-tert-butyl-1-[(3S)-oxolan-3-yl]pyrazol-3-yl]amino]-7-chloro-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide (PubChem CID 157041828) has the molecular formula C25H29ClN8O3 and a molecular weight of 525.01 g/mol. Its IUPAC name is N-[4-[2-[[5-tert-butyl-1-[(3S)-oxolan-3-yl]pyrazol-3-yl]amino]-7-chloro-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[2-[[5-tert-butyl-1-[(3S)-oxolan-3-yl]pyrazol-3-yl]amino]-7-chloro-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide
• PubChem CID: 157041828
• Molecular Formula: C25H29ClN8O3
• Molecular Weight: 525.01 g/mol
• Exact Mass: 524.21
• IUPAC Name: N-[4-[2-[[5-tert-butyl-1-[(3S)-oxolan-3-yl]pyrazol-3-yl]amino]-7-chloro-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide
• SMILES: CC(=O)Nc1cc(Oc2cnc3nc(Nc4cc(C(C)(C)C)n([C@H]5CCOC5)n4)n(C)c3c2Cl)ccn1
• InChI: InChI=1S/C25H29ClN8O3/c1-14(35)29-19-10-16(6-8-27-19)37-17-12-28-23-22(21(17)26)33(5)24(31-23)30-20-11-18(25(2,3)4)34(32-20)15-7-9-36-13-15/h6,8,10-12,15H,7,9,13H2,1-5H3,(H,27,29,35)(H,28,30,31,32)/t15-/m0/s1
• InChIKey: PRMPQUXTUHJURI-HNNXBMFYSA-N
• XLogP: 4.97
• TPSA: 121.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.01
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[5-tert-butyl-1-[(3S)-oxolan-3-yl]pyrazol-3-yl]amino]-7-chloro-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide?

The IUPAC name of N-[4-[2-[[5-tert-butyl-1-[(3S)-oxolan-3-yl]pyrazol-3-yl]amino]-7-chloro-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide (CID 157041828) is N-[4-[2-[[5-tert-butyl-1-[(3S)-oxolan-3-yl]pyrazol-3-yl]amino]-7-chloro-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide.

What is the SMILES notation for N-[4-[2-[[5-tert-butyl-1-[(3S)-oxolan-3-yl]pyrazol-3-yl]amino]-7-chloro-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide?

The canonical SMILES for N-[4-[2-[[5-tert-butyl-1-[(3S)-oxolan-3-yl]pyrazol-3-yl]amino]-7-chloro-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide is CC(=O)Nc1cc(Oc2cnc3nc(Nc4cc(C(C)(C)C)n([C@H]5CCOC5)n4)n(C)c3c2Cl)ccn1.

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

The InChIKey is PRMPQUXTUHJURI-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H29ClN8O3/c1-14(35)29-19-10-16(6-8-27-19)37-17-12-28-23-22(21(17)26)33(5)24(31-23)30-20-11-18(25(2,3)4)34(32-20)15-7-9-36-13-15/h6,8,10-12,15H,7,9,13H2,1-5H3,(H,27,29,35)(H,28,30,31,32)/t15-/m0/s1.

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

N-[4-[2-[[5-tert-butyl-1-[(3S)-oxolan-3-yl]pyrazol-3-yl]amino]-7-chloro-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide has a molecular weight of 525.01 g/mol, XLogP of 4.97, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[[5-tert-butyl-1-[(3S)-oxolan-3-yl]pyrazol-3-yl]amino]-7-chloro-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide is sourced from PubChem (CID 157041828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).