N-[4-[3-chloro-4-[(1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carbonyl)amino]phenoxy]-2-pyridinyl]morpholine-4-carboxamide

C28H27ClN6O5 — CID 73053686

About N-[4-[3-chloro-4-[(1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carbonyl)amino]phenoxy]-2-pyridinyl]morpholine-4-carboxamide

N-[4-[3-chloro-4-[(1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carbonyl)amino]phenoxy]-2-pyridinyl]morpholine-4-carboxamide (PubChem CID 73053686) has the molecular formula C28H27ClN6O5 and a molecular weight of 563.01 g/mol. Its IUPAC name is N-[4-[3-chloro-4-[(1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carbonyl)amino]phenoxy]-2-pyridinyl]morpholine-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-[3-chloro-4-[(1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carbonyl)amino]phenoxy]-2-pyridinyl]morpholine-4-carboxamide
• PubChem CID: 73053686
• Molecular Formula: C28H27ClN6O5
• Molecular Weight: 563.01 g/mol
• Exact Mass: 562.17
• IUPAC Name: N-[4-[3-chloro-4-[(1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carbonyl)amino]phenoxy]-2-pyridinyl]morpholine-4-carboxamide
• SMILES: Cc1c(C(=O)Nc2ccc(Oc3ccnc(NC(=O)N4CCOCC4)c3)cc2Cl)c(=O)n(-c2ccccc2)n1C
• InChI: InChI=1S/C28H27ClN6O5/c1-18-25(27(37)35(33(18)2)19-6-4-3-5-7-19)26(36)31-23-9-8-20(16-22(23)29)40-21-10-11-30-24(17-21)32-28(38)34-12-14-39-15-13-34/h3-11,16-17H,12-15H2,1-2H3,(H,31,36)(H,30,32,38)
• InChIKey: PUTWHSIPVNZJCN-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 119.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.01
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-chloro-4-[(1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carbonyl)amino]phenoxy]-2-pyridinyl]morpholine-4-carboxamide?

The IUPAC name of N-[4-[3-chloro-4-[(1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carbonyl)amino]phenoxy]-2-pyridinyl]morpholine-4-carboxamide (CID 73053686) is N-[4-[3-chloro-4-[(1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carbonyl)amino]phenoxy]-2-pyridinyl]morpholine-4-carboxamide.

What is the SMILES notation for N-[4-[3-chloro-4-[(1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carbonyl)amino]phenoxy]-2-pyridinyl]morpholine-4-carboxamide?

The canonical SMILES for N-[4-[3-chloro-4-[(1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carbonyl)amino]phenoxy]-2-pyridinyl]morpholine-4-carboxamide is Cc1c(C(=O)Nc2ccc(Oc3ccnc(NC(=O)N4CCOCC4)c3)cc2Cl)c(=O)n(-c2ccccc2)n1C.

What is the InChIKey of N-[4-[3-chloro-4-[(1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carbonyl)amino]phenoxy]-2-pyridinyl]morpholine-4-carboxamide?

The InChIKey is PUTWHSIPVNZJCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN6O5/c1-18-25(27(37)35(33(18)2)19-6-4-3-5-7-19)26(36)31-23-9-8-20(16-22(23)29)40-21-10-11-30-24(17-21)32-28(38)34-12-14-39-15-13-34/h3-11,16-17H,12-15H2,1-2H3,(H,31,36)(H,30,32,38).

What are the key properties of N-[4-[3-chloro-4-[(1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carbonyl)amino]phenoxy]-2-pyridinyl]morpholine-4-carboxamide?

N-[4-[3-chloro-4-[(1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carbonyl)amino]phenoxy]-2-pyridinyl]morpholine-4-carboxamide has a molecular weight of 563.01 g/mol, XLogP of 4.44, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-chloro-4-[(1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carbonyl)amino]phenoxy]-2-pyridinyl]morpholine-4-carboxamide is sourced from PubChem (CID 73053686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).