N-[4-[[2-[1-[(4-ethoxy-2-fluoro-6-methylphenyl)methyl]indazol-3-yl]-5-(3-hydroxypropoxy)pyrimidin-4-yl]amino]-2-pyridinyl]cyclopropanecarboxamide

C33H34FN7O4 — CID 145043647

About N-[4-[[2-[1-[(4-ethoxy-2-fluoro-6-methylphenyl)methyl]indazol-3-yl]-5-(3-hydroxypropoxy)pyrimidin-4-yl]amino]-2-pyridinyl]cyclopropanecarboxamide

N-[4-[[2-[1-[(4-ethoxy-2-fluoro-6-methylphenyl)methyl]indazol-3-yl]-5-(3-hydroxypropoxy)pyrimidin-4-yl]amino]-2-pyridinyl]cyclopropanecarboxamide (PubChem CID 145043647) has the molecular formula C33H34FN7O4 and a molecular weight of 611.68 g/mol. Its IUPAC name is N-[4-[[2-[1-[(4-ethoxy-2-fluoro-6-methylphenyl)methyl]indazol-3-yl]-5-(3-hydroxypropoxy)pyrimidin-4-yl]amino]-2-pyridinyl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[4-[[2-[1-[(4-ethoxy-2-fluoro-6-methylphenyl)methyl]indazol-3-yl]-5-(3-hydroxypropoxy)pyrimidin-4-yl]amino]-2-pyridinyl]cyclopropanecarboxamide
• PubChem CID: 145043647
• Molecular Formula: C33H34FN7O4
• Molecular Weight: 611.68 g/mol
• Exact Mass: 611.27
• IUPAC Name: N-[4-[[2-[1-[(4-ethoxy-2-fluoro-6-methylphenyl)methyl]indazol-3-yl]-5-(3-hydroxypropoxy)pyrimidin-4-yl]amino]-2-pyridinyl]cyclopropanecarboxamide
• SMILES: CCOc1cc(C)c(Cn2nc(-c3ncc(OCCCO)c(Nc4ccnc(NC(=O)C5CC5)c4)n3)c3ccccc32)c(F)c1
• InChI: InChI=1S/C33H34FN7O4/c1-3-44-23-15-20(2)25(26(34)17-23)19-41-27-8-5-4-7-24(27)30(40-41)32-36-18-28(45-14-6-13-42)31(39-32)37-22-11-12-35-29(16-22)38-33(43)21-9-10-21/h4-5,7-8,11-12,15-18,21,42H,3,6,9-10,13-14,19H2,1-2H3,(H2,35,36,37,38,39,43)
• InChIKey: JTZTTWBFIHDRNR-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 136.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.68
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-[(4-ethoxy-2-fluoro-6-methylphenyl)methyl]indazol-3-yl]-5-(3-hydroxypropoxy)pyrimidin-4-yl]amino]-2-pyridinyl]cyclopropanecarboxamide?

The IUPAC name of N-[4-[[2-[1-[(4-ethoxy-2-fluoro-6-methylphenyl)methyl]indazol-3-yl]-5-(3-hydroxypropoxy)pyrimidin-4-yl]amino]-2-pyridinyl]cyclopropanecarboxamide (CID 145043647) is N-[4-[[2-[1-[(4-ethoxy-2-fluoro-6-methylphenyl)methyl]indazol-3-yl]-5-(3-hydroxypropoxy)pyrimidin-4-yl]amino]-2-pyridinyl]cyclopropanecarboxamide.

What is the SMILES notation for N-[4-[[2-[1-[(4-ethoxy-2-fluoro-6-methylphenyl)methyl]indazol-3-yl]-5-(3-hydroxypropoxy)pyrimidin-4-yl]amino]-2-pyridinyl]cyclopropanecarboxamide?

The canonical SMILES for N-[4-[[2-[1-[(4-ethoxy-2-fluoro-6-methylphenyl)methyl]indazol-3-yl]-5-(3-hydroxypropoxy)pyrimidin-4-yl]amino]-2-pyridinyl]cyclopropanecarboxamide is CCOc1cc(C)c(Cn2nc(-c3ncc(OCCCO)c(Nc4ccnc(NC(=O)C5CC5)c4)n3)c3ccccc32)c(F)c1.

What is the InChIKey of N-[4-[[2-[1-[(4-ethoxy-2-fluoro-6-methylphenyl)methyl]indazol-3-yl]-5-(3-hydroxypropoxy)pyrimidin-4-yl]amino]-2-pyridinyl]cyclopropanecarboxamide?

The InChIKey is JTZTTWBFIHDRNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34FN7O4/c1-3-44-23-15-20(2)25(26(34)17-23)19-41-27-8-5-4-7-24(27)30(40-41)32-36-18-28(45-14-6-13-42)31(39-32)37-22-11-12-35-29(16-22)38-33(43)21-9-10-21/h4-5,7-8,11-12,15-18,21,42H,3,6,9-10,13-14,19H2,1-2H3,(H2,35,36,37,38,39,43).

What are the key properties of N-[4-[[2-[1-[(4-ethoxy-2-fluoro-6-methylphenyl)methyl]indazol-3-yl]-5-(3-hydroxypropoxy)pyrimidin-4-yl]amino]-2-pyridinyl]cyclopropanecarboxamide?

N-[4-[[2-[1-[(4-ethoxy-2-fluoro-6-methylphenyl)methyl]indazol-3-yl]-5-(3-hydroxypropoxy)pyrimidin-4-yl]amino]-2-pyridinyl]cyclopropanecarboxamide has a molecular weight of 611.68 g/mol, XLogP of 5.64, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[2-[1-[(4-ethoxy-2-fluoro-6-methylphenyl)methyl]indazol-3-yl]-5-(3-hydroxypropoxy)pyrimidin-4-yl]amino]-2-pyridinyl]cyclopropanecarboxamide is sourced from PubChem (CID 145043647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).