[3-[3-tert-butyl-5-[[2-fluoro-4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamoylamino]pyrazol-1-yl]phenyl]methyl formate;2-methylbutane

C34H41FN6O5 — CID 143712332

About [3-[3-tert-butyl-5-[[2-fluoro-4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamoylamino]pyrazol-1-yl]phenyl]methyl formate;2-methylbutane

[3-[3-tert-butyl-5-[[2-fluoro-4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamoylamino]pyrazol-1-yl]phenyl]methyl formate;2-methylbutane (PubChem CID 143712332) has the molecular formula C34H41FN6O5 and a molecular weight of 632.74 g/mol. Its IUPAC name is [3-[3-tert-butyl-5-[[2-fluoro-4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamoylamino]pyrazol-1-yl]phenyl]methyl formate;2-methylbutane.

Molecular Properties

• Compound Name: [3-[3-tert-butyl-5-[[2-fluoro-4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamoylamino]pyrazol-1-yl]phenyl]methyl formate;2-methylbutane
• PubChem CID: 143712332
• Molecular Formula: C34H41FN6O5
• Molecular Weight: 632.74 g/mol
• Exact Mass: 632.31
• IUPAC Name: [3-[3-tert-butyl-5-[[2-fluoro-4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamoylamino]pyrazol-1-yl]phenyl]methyl formate;2-methylbutane
• SMILES: CCC(C)C.CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3cccc(COC=O)c3)c(F)c2)ccn1
• InChI: InChI=1S/C29H29FN6O5.C5H12/c1-29(2,3)25-15-26(36(35-25)19-7-5-6-18(12-19)16-40-17-37)34-28(39)33-23-9-8-20(13-22(23)30)41-21-10-11-32-24(14-21)27(38)31-4;1-4-5(2)3/h5-15,17H,16H2,1-4H3,(H,31,38)(H2,33,34,39);5H,4H2,1-3H3
• InChIKey: YRTCZBSYKZRLCG-UHFFFAOYSA-N
• XLogP: 7.23
• TPSA: 136.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.74
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[3-tert-butyl-5-[[2-fluoro-4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamoylamino]pyrazol-1-yl]phenyl]methyl formate;2-methylbutane?

The IUPAC name of [3-[3-tert-butyl-5-[[2-fluoro-4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamoylamino]pyrazol-1-yl]phenyl]methyl formate;2-methylbutane (CID 143712332) is [3-[3-tert-butyl-5-[[2-fluoro-4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamoylamino]pyrazol-1-yl]phenyl]methyl formate;2-methylbutane.

What is the SMILES notation for [3-[3-tert-butyl-5-[[2-fluoro-4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamoylamino]pyrazol-1-yl]phenyl]methyl formate;2-methylbutane?

The canonical SMILES for [3-[3-tert-butyl-5-[[2-fluoro-4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamoylamino]pyrazol-1-yl]phenyl]methyl formate;2-methylbutane is CCC(C)C.CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3cccc(COC=O)c3)c(F)c2)ccn1.

What is the InChIKey of [3-[3-tert-butyl-5-[[2-fluoro-4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamoylamino]pyrazol-1-yl]phenyl]methyl formate;2-methylbutane?

The InChIKey is YRTCZBSYKZRLCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN6O5.C5H12/c1-29(2,3)25-15-26(36(35-25)19-7-5-6-18(12-19)16-40-17-37)34-28(39)33-23-9-8-20(13-22(23)30)41-21-10-11-32-24(14-21)27(38)31-4;1-4-5(2)3/h5-15,17H,16H2,1-4H3,(H,31,38)(H2,33,34,39);5H,4H2,1-3H3.

What are the key properties of [3-[3-tert-butyl-5-[[2-fluoro-4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamoylamino]pyrazol-1-yl]phenyl]methyl formate;2-methylbutane?

[3-[3-tert-butyl-5-[[2-fluoro-4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamoylamino]pyrazol-1-yl]phenyl]methyl formate;2-methylbutane has a molecular weight of 632.74 g/mol, XLogP of 7.23, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[3-tert-butyl-5-[[2-fluoro-4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamoylamino]pyrazol-1-yl]phenyl]methyl formate;2-methylbutane is sourced from PubChem (CID 143712332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).