N-[4-[2-[[1-[3,3-bis(butoxymethyl)cyclobutyl]-5-tert-butylpyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]cyclopropanecarboxamide

C37H52N8O4 — CID 169032831

About N-[4-[2-[[1-[3,3-bis(butoxymethyl)cyclobutyl]-5-tert-butylpyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]cyclopropanecarboxamide

N-[4-[2-[[1-[3,3-bis(butoxymethyl)cyclobutyl]-5-tert-butylpyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]cyclopropanecarboxamide (PubChem CID 169032831) has the molecular formula C37H52N8O4 and a molecular weight of 672.88 g/mol. Its IUPAC name is N-[4-[2-[[1-[3,3-bis(butoxymethyl)cyclobutyl]-5-tert-butylpyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[4-[2-[[1-[3,3-bis(butoxymethyl)cyclobutyl]-5-tert-butylpyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]cyclopropanecarboxamide
• PubChem CID: 169032831
• Molecular Formula: C37H52N8O4
• Molecular Weight: 672.88 g/mol
• Exact Mass: 672.41
• IUPAC Name: N-[4-[2-[[1-[3,3-bis(butoxymethyl)cyclobutyl]-5-tert-butylpyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]cyclopropanecarboxamide
• SMILES: CCCCOCC1(COCCCC)CC(n2nc(Nc3nc4ncc(Oc5ccnc(NC(=O)C6CC6)c5)cc4n3C)cc2C(C)(C)C)C1
• InChI: InChI=1S/C37H52N8O4/c1-7-9-15-47-23-37(24-48-16-10-8-2)20-26(21-37)45-30(36(3,4)5)19-32(43-45)41-35-42-33-29(44(35)6)17-28(22-39-33)49-27-13-14-38-31(18-27)40-34(46)25-11-12-25/h13-14,17-19,22,25-26H,7-12,15-16,20-21,23-24H2,1-6H3,(H,38,40,46)(H,39,41,42,43)
• InChIKey: SFMISLFVIUGFCP-UHFFFAOYSA-N
• XLogP: 7.70
• TPSA: 130.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	672.88
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[1-[3,3-bis(butoxymethyl)cyclobutyl]-5-tert-butylpyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]cyclopropanecarboxamide?

The IUPAC name of N-[4-[2-[[1-[3,3-bis(butoxymethyl)cyclobutyl]-5-tert-butylpyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]cyclopropanecarboxamide (CID 169032831) is N-[4-[2-[[1-[3,3-bis(butoxymethyl)cyclobutyl]-5-tert-butylpyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]cyclopropanecarboxamide.

What is the SMILES notation for N-[4-[2-[[1-[3,3-bis(butoxymethyl)cyclobutyl]-5-tert-butylpyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]cyclopropanecarboxamide?

The canonical SMILES for N-[4-[2-[[1-[3,3-bis(butoxymethyl)cyclobutyl]-5-tert-butylpyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]cyclopropanecarboxamide is CCCCOCC1(COCCCC)CC(n2nc(Nc3nc4ncc(Oc5ccnc(NC(=O)C6CC6)c5)cc4n3C)cc2C(C)(C)C)C1.

What is the InChIKey of N-[4-[2-[[1-[3,3-bis(butoxymethyl)cyclobutyl]-5-tert-butylpyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]cyclopropanecarboxamide?

The InChIKey is SFMISLFVIUGFCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H52N8O4/c1-7-9-15-47-23-37(24-48-16-10-8-2)20-26(21-37)45-30(36(3,4)5)19-32(43-45)41-35-42-33-29(44(35)6)17-28(22-39-33)49-27-13-14-38-31(18-27)40-34(46)25-11-12-25/h13-14,17-19,22,25-26H,7-12,15-16,20-21,23-24H2,1-6H3,(H,38,40,46)(H,39,41,42,43).

What are the key properties of N-[4-[2-[[1-[3,3-bis(butoxymethyl)cyclobutyl]-5-tert-butylpyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]cyclopropanecarboxamide?

N-[4-[2-[[1-[3,3-bis(butoxymethyl)cyclobutyl]-5-tert-butylpyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]cyclopropanecarboxamide has a molecular weight of 672.88 g/mol, XLogP of 7.70, 17 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[[1-[3,3-bis(butoxymethyl)cyclobutyl]-5-tert-butylpyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]cyclopropanecarboxamide is sourced from PubChem (CID 169032831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).