N-[4-[4-[(1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carbonyl)amino]-3,6-difluorocyclohexa-1,3-dien-1-yl]oxy-2-pyridinyl]morpholine-4-carboxamide

C28H28F2N6O5 — CID 123211654

About N-[4-[4-[(1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carbonyl)amino]-3,6-difluorocyclohexa-1,3-dien-1-yl]oxy-2-pyridinyl]morpholine-4-carboxamide

N-[4-[4-[(1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carbonyl)amino]-3,6-difluorocyclohexa-1,3-dien-1-yl]oxy-2-pyridinyl]morpholine-4-carboxamide (PubChem CID 123211654) has the molecular formula C28H28F2N6O5 and a molecular weight of 566.57 g/mol. Its IUPAC name is N-[4-[4-[(1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carbonyl)amino]-3,6-difluorocyclohexa-1,3-dien-1-yl]oxy-2-pyridinyl]morpholine-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-[4-[(1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carbonyl)amino]-3,6-difluorocyclohexa-1,3-dien-1-yl]oxy-2-pyridinyl]morpholine-4-carboxamide
• PubChem CID: 123211654
• Molecular Formula: C28H28F2N6O5
• Molecular Weight: 566.57 g/mol
• Exact Mass: 566.21
• IUPAC Name: N-[4-[4-[(1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carbonyl)amino]-3,6-difluorocyclohexa-1,3-dien-1-yl]oxy-2-pyridinyl]morpholine-4-carboxamide
• SMILES: Cc1c(C(=O)NC2=C(F)C=C(Oc3ccnc(NC(=O)N4CCOCC4)c3)C(F)C2)c(=O)n(-c2ccccc2)n1C
• InChI: InChI=1S/C28H28F2N6O5/c1-17-25(27(38)36(34(17)2)18-6-4-3-5-7-18)26(37)32-22-15-21(30)23(16-20(22)29)41-19-8-9-31-24(14-19)33-28(39)35-10-12-40-13-11-35/h3-9,14,16,21H,10-13,15H2,1-2H3,(H,32,37)(H,31,33,39)
• InChIKey: RZNNOPKKLBQNQR-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 119.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.57
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carbonyl)amino]-3,6-difluorocyclohexa-1,3-dien-1-yl]oxy-2-pyridinyl]morpholine-4-carboxamide?

The IUPAC name of N-[4-[4-[(1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carbonyl)amino]-3,6-difluorocyclohexa-1,3-dien-1-yl]oxy-2-pyridinyl]morpholine-4-carboxamide (CID 123211654) is N-[4-[4-[(1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carbonyl)amino]-3,6-difluorocyclohexa-1,3-dien-1-yl]oxy-2-pyridinyl]morpholine-4-carboxamide.

What is the SMILES notation for N-[4-[4-[(1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carbonyl)amino]-3,6-difluorocyclohexa-1,3-dien-1-yl]oxy-2-pyridinyl]morpholine-4-carboxamide?

The canonical SMILES for N-[4-[4-[(1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carbonyl)amino]-3,6-difluorocyclohexa-1,3-dien-1-yl]oxy-2-pyridinyl]morpholine-4-carboxamide is Cc1c(C(=O)NC2=C(F)C=C(Oc3ccnc(NC(=O)N4CCOCC4)c3)C(F)C2)c(=O)n(-c2ccccc2)n1C.

What is the InChIKey of N-[4-[4-[(1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carbonyl)amino]-3,6-difluorocyclohexa-1,3-dien-1-yl]oxy-2-pyridinyl]morpholine-4-carboxamide?

The InChIKey is RZNNOPKKLBQNQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2N6O5/c1-17-25(27(38)36(34(17)2)18-6-4-3-5-7-18)26(37)32-22-15-21(30)23(16-20(22)29)41-19-8-9-31-24(14-19)33-28(39)35-10-12-40-13-11-35/h3-9,14,16,21H,10-13,15H2,1-2H3,(H,32,37)(H,31,33,39).

What are the key properties of N-[4-[4-[(1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carbonyl)amino]-3,6-difluorocyclohexa-1,3-dien-1-yl]oxy-2-pyridinyl]morpholine-4-carboxamide?

N-[4-[4-[(1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carbonyl)amino]-3,6-difluorocyclohexa-1,3-dien-1-yl]oxy-2-pyridinyl]morpholine-4-carboxamide has a molecular weight of 566.57 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[(1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carbonyl)amino]-3,6-difluorocyclohexa-1,3-dien-1-yl]oxy-2-pyridinyl]morpholine-4-carboxamide is sourced from PubChem (CID 123211654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).