1-[4-[2-[[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]methyl]-4-fluorophenoxy]pyrimidin-2-yl]-N,N-diethylpiperidine-3-carboxamide

C36H45FN8O3 — CID 59151853

About 1-[4-[2-[[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]methyl]-4-fluorophenoxy]pyrimidin-2-yl]-N,N-diethylpiperidine-3-carboxamide

1-[4-[2-[[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]methyl]-4-fluorophenoxy]pyrimidin-2-yl]-N,N-diethylpiperidine-3-carboxamide (PubChem CID 59151853) has the molecular formula C36H45FN8O3 and a molecular weight of 656.81 g/mol. Its IUPAC name is 1-[4-[2-[[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]methyl]-4-fluorophenoxy]pyrimidin-2-yl]-N,N-diethylpiperidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[4-[2-[[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]methyl]-4-fluorophenoxy]pyrimidin-2-yl]-N,N-diethylpiperidine-3-carboxamide
• PubChem CID: 59151853
• Molecular Formula: C36H45FN8O3
• Molecular Weight: 656.81 g/mol
• Exact Mass: 656.36
• IUPAC Name: 1-[4-[2-[[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]methyl]-4-fluorophenoxy]pyrimidin-2-yl]-N,N-diethylpiperidine-3-carboxamide
• SMILES: CCN(CC)C(=O)C1CCCN(c2nccc(Oc3ccc(F)cc3CNC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)n2)C1
• InChI: InChI=1S/C36H45FN8O3/c1-7-43(8-2)33(46)25-10-9-19-44(23-25)34-38-18-17-32(41-34)48-29-16-13-27(37)20-26(29)22-39-35(47)40-31-21-30(36(4,5)6)42-45(31)28-14-11-24(3)12-15-28/h11-18,20-21,25H,7-10,19,22-23H2,1-6H3,(H2,39,40,47)
• InChIKey: UGEDFMCCOMVHMB-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 117.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.81
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]methyl]-4-fluorophenoxy]pyrimidin-2-yl]-N,N-diethylpiperidine-3-carboxamide?

The IUPAC name of 1-[4-[2-[[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]methyl]-4-fluorophenoxy]pyrimidin-2-yl]-N,N-diethylpiperidine-3-carboxamide (CID 59151853) is 1-[4-[2-[[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]methyl]-4-fluorophenoxy]pyrimidin-2-yl]-N,N-diethylpiperidine-3-carboxamide.

What is the SMILES notation for 1-[4-[2-[[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]methyl]-4-fluorophenoxy]pyrimidin-2-yl]-N,N-diethylpiperidine-3-carboxamide?

The canonical SMILES for 1-[4-[2-[[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]methyl]-4-fluorophenoxy]pyrimidin-2-yl]-N,N-diethylpiperidine-3-carboxamide is CCN(CC)C(=O)C1CCCN(c2nccc(Oc3ccc(F)cc3CNC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)n2)C1.

What is the InChIKey of 1-[4-[2-[[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]methyl]-4-fluorophenoxy]pyrimidin-2-yl]-N,N-diethylpiperidine-3-carboxamide?

The InChIKey is UGEDFMCCOMVHMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45FN8O3/c1-7-43(8-2)33(46)25-10-9-19-44(23-25)34-38-18-17-32(41-34)48-29-16-13-27(37)20-26(29)22-39-35(47)40-31-21-30(36(4,5)6)42-45(31)28-14-11-24(3)12-15-28/h11-18,20-21,25H,7-10,19,22-23H2,1-6H3,(H2,39,40,47).

What are the key properties of 1-[4-[2-[[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]methyl]-4-fluorophenoxy]pyrimidin-2-yl]-N,N-diethylpiperidine-3-carboxamide?

1-[4-[2-[[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]methyl]-4-fluorophenoxy]pyrimidin-2-yl]-N,N-diethylpiperidine-3-carboxamide has a molecular weight of 656.81 g/mol, XLogP of 6.61, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]methyl]-4-fluorophenoxy]pyrimidin-2-yl]-N,N-diethylpiperidine-3-carboxamide is sourced from PubChem (CID 59151853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).