N-[4-[2-[[5-(1,1-difluoroethyl)-1-[(3S)-oxolan-3-yl]pyrazol-3-yl]amino]-7-methoxy-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]cyclopropanecarboxamide

C26H28F2N8O4 — CID 167708068

About N-[4-[2-[[5-(1,1-difluoroethyl)-1-[(3S)-oxolan-3-yl]pyrazol-3-yl]amino]-7-methoxy-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]cyclopropanecarboxamide

N-[4-[2-[[5-(1,1-difluoroethyl)-1-[(3S)-oxolan-3-yl]pyrazol-3-yl]amino]-7-methoxy-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]cyclopropanecarboxamide (PubChem CID 167708068) has the molecular formula C26H28F2N8O4 and a molecular weight of 554.56 g/mol. Its IUPAC name is N-[4-[2-[[5-(1,1-difluoroethyl)-1-[(3S)-oxolan-3-yl]pyrazol-3-yl]amino]-7-methoxy-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[4-[2-[[5-(1,1-difluoroethyl)-1-[(3S)-oxolan-3-yl]pyrazol-3-yl]amino]-7-methoxy-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]cyclopropanecarboxamide
• PubChem CID: 167708068
• Molecular Formula: C26H28F2N8O4
• Molecular Weight: 554.56 g/mol
• Exact Mass: 554.22
• IUPAC Name: N-[4-[2-[[5-(1,1-difluoroethyl)-1-[(3S)-oxolan-3-yl]pyrazol-3-yl]amino]-7-methoxy-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]cyclopropanecarboxamide
• SMILES: COc1c(Oc2ccnc(NC(=O)C3CC3)c2)cnc2nc(Nc3cc(C(C)(F)F)n([C@H]4CCOC4)n3)n(C)c12
• InChI: InChI=1S/C26H28F2N8O4/c1-26(27,28)18-11-20(34-36(18)15-7-9-39-13-15)32-25-33-23-21(35(25)2)22(38-3)17(12-30-23)40-16-6-8-29-19(10-16)31-24(37)14-4-5-14/h6,8,10-12,14-15H,4-5,7,9,13H2,1-3H3,(H,29,31,37)(H,30,32,33,34)/t15-/m0/s1
• InChIKey: AJBDEKGKVXFFIA-HNNXBMFYSA-N
• XLogP: 4.53
• TPSA: 130.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.56
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of N-[4-[2-[[5-(1,1-difluoroethyl)-1-[(3S)-oxolan-3-yl]pyrazol-3-yl]amino]-7-methoxy-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]cyclopropanecarboxamide (CID 167708068) is N-[4-[2-[[5-(1,1-difluoroethyl)-1-[(3S)-oxolan-3-yl]pyrazol-3-yl]amino]-7-methoxy-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]cyclopropanecarboxamide.

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

The canonical SMILES for N-[4-[2-[[5-(1,1-difluoroethyl)-1-[(3S)-oxolan-3-yl]pyrazol-3-yl]amino]-7-methoxy-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]cyclopropanecarboxamide is COc1c(Oc2ccnc(NC(=O)C3CC3)c2)cnc2nc(Nc3cc(C(C)(F)F)n([C@H]4CCOC4)n3)n(C)c12.

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

The InChIKey is AJBDEKGKVXFFIA-HNNXBMFYSA-N. The full InChI is InChI=1S/C26H28F2N8O4/c1-26(27,28)18-11-20(34-36(18)15-7-9-39-13-15)32-25-33-23-21(35(25)2)22(38-3)17(12-30-23)40-16-6-8-29-19(10-16)31-24(37)14-4-5-14/h6,8,10-12,14-15H,4-5,7,9,13H2,1-3H3,(H,29,31,37)(H,30,32,33,34)/t15-/m0/s1.

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

N-[4-[2-[[5-(1,1-difluoroethyl)-1-[(3S)-oxolan-3-yl]pyrazol-3-yl]amino]-7-methoxy-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]cyclopropanecarboxamide has a molecular weight of 554.56 g/mol, XLogP of 4.53, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[[5-(1,1-difluoroethyl)-1-[(3S)-oxolan-3-yl]pyrazol-3-yl]amino]-7-methoxy-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]cyclopropanecarboxamide is sourced from PubChem (CID 167708068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).