2-[3-[3-tert-butyl-5-[[2-chloro-5-[(5-fluoro-3-pyridinyl)oxy]phenyl]carbamoylamino]pyrazol-1-yl]naphthalen-1-yl]acetamide

C31H28ClFN6O3 — CID 67253693

About 2-[3-[3-tert-butyl-5-[[2-chloro-5-[(5-fluoro-3-pyridinyl)oxy]phenyl]carbamoylamino]pyrazol-1-yl]naphthalen-1-yl]acetamide

2-[3-[3-tert-butyl-5-[[2-chloro-5-[(5-fluoro-3-pyridinyl)oxy]phenyl]carbamoylamino]pyrazol-1-yl]naphthalen-1-yl]acetamide (PubChem CID 67253693) has the molecular formula C31H28ClFN6O3 and a molecular weight of 587.06 g/mol. Its IUPAC name is 2-[3-[3-tert-butyl-5-[[2-chloro-5-[(5-fluoro-3-pyridinyl)oxy]phenyl]carbamoylamino]pyrazol-1-yl]naphthalen-1-yl]acetamide.

Molecular Properties

• Compound Name: 2-[3-[3-tert-butyl-5-[[2-chloro-5-[(5-fluoro-3-pyridinyl)oxy]phenyl]carbamoylamino]pyrazol-1-yl]naphthalen-1-yl]acetamide
• PubChem CID: 67253693
• Molecular Formula: C31H28ClFN6O3
• Molecular Weight: 587.06 g/mol
• Exact Mass: 586.19
• IUPAC Name: 2-[3-[3-tert-butyl-5-[[2-chloro-5-[(5-fluoro-3-pyridinyl)oxy]phenyl]carbamoylamino]pyrazol-1-yl]naphthalen-1-yl]acetamide
• SMILES: CC(C)(C)c1cc(NC(=O)Nc2cc(Oc3cncc(F)c3)ccc2Cl)n(-c2cc(CC(N)=O)c3ccccc3c2)n1
• InChI: InChI=1S/C31H28ClFN6O3/c1-31(2,3)27-15-29(39(38-27)21-10-18-6-4-5-7-24(18)19(11-21)12-28(34)40)37-30(41)36-26-14-22(8-9-25(26)32)42-23-13-20(33)16-35-17-23/h4-11,13-17H,12H2,1-3H3,(H2,34,40)(H2,36,37,41)
• InChIKey: KYVUNLUSEMGYTQ-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 124.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.06
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-tert-butyl-5-[[2-chloro-5-[(5-fluoro-3-pyridinyl)oxy]phenyl]carbamoylamino]pyrazol-1-yl]naphthalen-1-yl]acetamide?

The IUPAC name of 2-[3-[3-tert-butyl-5-[[2-chloro-5-[(5-fluoro-3-pyridinyl)oxy]phenyl]carbamoylamino]pyrazol-1-yl]naphthalen-1-yl]acetamide (CID 67253693) is 2-[3-[3-tert-butyl-5-[[2-chloro-5-[(5-fluoro-3-pyridinyl)oxy]phenyl]carbamoylamino]pyrazol-1-yl]naphthalen-1-yl]acetamide.

What is the SMILES notation for 2-[3-[3-tert-butyl-5-[[2-chloro-5-[(5-fluoro-3-pyridinyl)oxy]phenyl]carbamoylamino]pyrazol-1-yl]naphthalen-1-yl]acetamide?

The canonical SMILES for 2-[3-[3-tert-butyl-5-[[2-chloro-5-[(5-fluoro-3-pyridinyl)oxy]phenyl]carbamoylamino]pyrazol-1-yl]naphthalen-1-yl]acetamide is CC(C)(C)c1cc(NC(=O)Nc2cc(Oc3cncc(F)c3)ccc2Cl)n(-c2cc(CC(N)=O)c3ccccc3c2)n1.

What is the InChIKey of 2-[3-[3-tert-butyl-5-[[2-chloro-5-[(5-fluoro-3-pyridinyl)oxy]phenyl]carbamoylamino]pyrazol-1-yl]naphthalen-1-yl]acetamide?

The InChIKey is KYVUNLUSEMGYTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClFN6O3/c1-31(2,3)27-15-29(39(38-27)21-10-18-6-4-5-7-24(18)19(11-21)12-28(34)40)37-30(41)36-26-14-22(8-9-25(26)32)42-23-13-20(33)16-35-17-23/h4-11,13-17H,12H2,1-3H3,(H2,34,40)(H2,36,37,41).

What are the key properties of 2-[3-[3-tert-butyl-5-[[2-chloro-5-[(5-fluoro-3-pyridinyl)oxy]phenyl]carbamoylamino]pyrazol-1-yl]naphthalen-1-yl]acetamide?

2-[3-[3-tert-butyl-5-[[2-chloro-5-[(5-fluoro-3-pyridinyl)oxy]phenyl]carbamoylamino]pyrazol-1-yl]naphthalen-1-yl]acetamide has a molecular weight of 587.06 g/mol, XLogP of 6.97, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-tert-butyl-5-[[2-chloro-5-[(5-fluoro-3-pyridinyl)oxy]phenyl]carbamoylamino]pyrazol-1-yl]naphthalen-1-yl]acetamide is sourced from PubChem (CID 67253693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).