4-[4-[[3-tert-butyl-1-(3,5-difluorophenyl)-4-methylpyrazol-5-yl]carbamoylamino]phenoxy]pyridine-2-carboxamide

C27H26F2N6O3 — CID 58385263

About 4-[4-[[3-tert-butyl-1-(3,5-difluorophenyl)-4-methylpyrazol-5-yl]carbamoylamino]phenoxy]pyridine-2-carboxamide

4-[4-[[3-tert-butyl-1-(3,5-difluorophenyl)-4-methylpyrazol-5-yl]carbamoylamino]phenoxy]pyridine-2-carboxamide (PubChem CID 58385263) has the molecular formula C27H26F2N6O3 and a molecular weight of 520.54 g/mol. Its IUPAC name is 4-[4-[[3-tert-butyl-1-(3,5-difluorophenyl)-4-methylpyrazol-5-yl]carbamoylamino]phenoxy]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[[3-tert-butyl-1-(3,5-difluorophenyl)-4-methylpyrazol-5-yl]carbamoylamino]phenoxy]pyridine-2-carboxamide
• PubChem CID: 58385263
• Molecular Formula: C27H26F2N6O3
• Molecular Weight: 520.54 g/mol
• Exact Mass: 520.20
• IUPAC Name: 4-[4-[[3-tert-butyl-1-(3,5-difluorophenyl)-4-methylpyrazol-5-yl]carbamoylamino]phenoxy]pyridine-2-carboxamide
• SMILES: Cc1c(C(C)(C)C)nn(-c2cc(F)cc(F)c2)c1NC(=O)Nc1ccc(Oc2ccnc(C(N)=O)c2)cc1
• InChI: InChI=1S/C27H26F2N6O3/c1-15-23(27(2,3)4)34-35(19-12-16(28)11-17(29)13-19)25(15)33-26(37)32-18-5-7-20(8-6-18)38-21-9-10-31-22(14-21)24(30)36/h5-14H,1-4H3,(H2,30,36)(H2,32,33,37)
• InChIKey: HLHJWWDOOVUORC-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 124.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.54
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[3-tert-butyl-1-(3,5-difluorophenyl)-4-methylpyrazol-5-yl]carbamoylamino]phenoxy]pyridine-2-carboxamide?

The IUPAC name of 4-[4-[[3-tert-butyl-1-(3,5-difluorophenyl)-4-methylpyrazol-5-yl]carbamoylamino]phenoxy]pyridine-2-carboxamide (CID 58385263) is 4-[4-[[3-tert-butyl-1-(3,5-difluorophenyl)-4-methylpyrazol-5-yl]carbamoylamino]phenoxy]pyridine-2-carboxamide.

What is the SMILES notation for 4-[4-[[3-tert-butyl-1-(3,5-difluorophenyl)-4-methylpyrazol-5-yl]carbamoylamino]phenoxy]pyridine-2-carboxamide?

The canonical SMILES for 4-[4-[[3-tert-butyl-1-(3,5-difluorophenyl)-4-methylpyrazol-5-yl]carbamoylamino]phenoxy]pyridine-2-carboxamide is Cc1c(C(C)(C)C)nn(-c2cc(F)cc(F)c2)c1NC(=O)Nc1ccc(Oc2ccnc(C(N)=O)c2)cc1.

What is the InChIKey of 4-[4-[[3-tert-butyl-1-(3,5-difluorophenyl)-4-methylpyrazol-5-yl]carbamoylamino]phenoxy]pyridine-2-carboxamide?

The InChIKey is HLHJWWDOOVUORC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N6O3/c1-15-23(27(2,3)4)34-35(19-12-16(28)11-17(29)13-19)25(15)33-26(37)32-18-5-7-20(8-6-18)38-21-9-10-31-22(14-21)24(30)36/h5-14H,1-4H3,(H2,30,36)(H2,32,33,37).

What are the key properties of 4-[4-[[3-tert-butyl-1-(3,5-difluorophenyl)-4-methylpyrazol-5-yl]carbamoylamino]phenoxy]pyridine-2-carboxamide?

4-[4-[[3-tert-butyl-1-(3,5-difluorophenyl)-4-methylpyrazol-5-yl]carbamoylamino]phenoxy]pyridine-2-carboxamide has a molecular weight of 520.54 g/mol, XLogP of 5.69, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[3-tert-butyl-1-(3,5-difluorophenyl)-4-methylpyrazol-5-yl]carbamoylamino]phenoxy]pyridine-2-carboxamide is sourced from PubChem (CID 58385263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).