6-chloro-4-ethyl-7-fluoro-N-[4-[4-(5-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-1-oxo-4H-naphthalene-2-carboxamide;4-ethyl-7-fluoro-6-methyl-N-[4-[4-(4-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-1-oxo-4H-naphthalene-2-carboxamide

C61H47ClF2N8O6 — CID 158472623

About 6-chloro-4-ethyl-7-fluoro-N-[4-[4-(5-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-1-oxo-4H-naphthalene-2-carboxamide;4-ethyl-7-fluoro-6-methyl-N-[4-[4-(4-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-1-oxo-4H-naphthalene-2-carboxamide

6-chloro-4-ethyl-7-fluoro-N-[4-[4-(5-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-1-oxo-4H-naphthalene-2-carboxamide;4-ethyl-7-fluoro-6-methyl-N-[4-[4-(4-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-1-oxo-4H-naphthalene-2-carboxamide (PubChem CID 158472623) has the molecular formula C61H47ClF2N8O6 and a molecular weight of 1061.55 g/mol. Its IUPAC name is 6-chloro-4-ethyl-7-fluoro-N-[4-[4-(5-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-1-oxo-4H-naphthalene-2-carboxamide;4-ethyl-7-fluoro-6-methyl-N-[4-[4-(4-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-1-oxo-4H-naphthalene-2-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-4-ethyl-7-fluoro-N-[4-[4-(5-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-1-oxo-4H-naphthalene-2-carboxamide;4-ethyl-7-fluoro-6-methyl-N-[4-[4-(4-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-1-oxo-4H-naphthalene-2-carboxamide
• PubChem CID: 158472623
• Molecular Formula: C61H47ClF2N8O6
• Molecular Weight: 1061.55 g/mol
• Exact Mass: 1060.33
• IUPAC Name: 6-chloro-4-ethyl-7-fluoro-N-[4-[4-(5-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-1-oxo-4H-naphthalene-2-carboxamide;4-ethyl-7-fluoro-6-methyl-N-[4-[4-(4-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-1-oxo-4H-naphthalene-2-carboxamide
• SMILES: CCC1C=C(C(=O)Nc2ccc(-c3[nH]ncc3-c3nc4c(C)cccc4o3)cc2)C(=O)c2cc(F)c(C)cc21.CCC1C=C(C(=O)Nc2ccc(-c3[nH]ncc3-c3nc4cc(C)ccc4o3)cc2)C(=O)c2cc(F)c(Cl)cc21
• InChI: InChI=1S/C31H25FN4O3.C30H22ClFN4O3/c1-4-18-13-23(29(37)22-14-25(32)17(3)12-21(18)22)30(38)34-20-10-8-19(9-11-20)28-24(15-33-36-28)31-35-27-16(2)6-5-7-26(27)39-31;1-3-16-11-21(28(37)20-13-24(32)23(31)12-19(16)20)29(38)34-18-7-5-17(6-8-18)27-22(14-33-36-27)30-35-25-10-15(2)4-9-26(25)39-30/h5-15,18H,4H2,1-3H3,(H,33,36)(H,34,38);4-14,16H,3H2,1-2H3,(H,33,36)(H,34,38)
• InChIKey: HGNOGZZSRBDHAF-UHFFFAOYSA-N
• XLogP: 14.14
• TPSA: 201.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1061.55
LogP ≤ 5	14.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-ethyl-7-fluoro-N-[4-[4-(5-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-1-oxo-4H-naphthalene-2-carboxamide;4-ethyl-7-fluoro-6-methyl-N-[4-[4-(4-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-1-oxo-4H-naphthalene-2-carboxamide?

The IUPAC name of 6-chloro-4-ethyl-7-fluoro-N-[4-[4-(5-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-1-oxo-4H-naphthalene-2-carboxamide;4-ethyl-7-fluoro-6-methyl-N-[4-[4-(4-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-1-oxo-4H-naphthalene-2-carboxamide (CID 158472623) is 6-chloro-4-ethyl-7-fluoro-N-[4-[4-(5-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-1-oxo-4H-naphthalene-2-carboxamide;4-ethyl-7-fluoro-6-methyl-N-[4-[4-(4-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-1-oxo-4H-naphthalene-2-carboxamide.

What is the SMILES notation for 6-chloro-4-ethyl-7-fluoro-N-[4-[4-(5-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-1-oxo-4H-naphthalene-2-carboxamide;4-ethyl-7-fluoro-6-methyl-N-[4-[4-(4-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-1-oxo-4H-naphthalene-2-carboxamide?

The canonical SMILES for 6-chloro-4-ethyl-7-fluoro-N-[4-[4-(5-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-1-oxo-4H-naphthalene-2-carboxamide;4-ethyl-7-fluoro-6-methyl-N-[4-[4-(4-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-1-oxo-4H-naphthalene-2-carboxamide is CCC1C=C(C(=O)Nc2ccc(-c3[nH]ncc3-c3nc4c(C)cccc4o3)cc2)C(=O)c2cc(F)c(C)cc21.CCC1C=C(C(=O)Nc2ccc(-c3[nH]ncc3-c3nc4cc(C)ccc4o3)cc2)C(=O)c2cc(F)c(Cl)cc21.

What is the InChIKey of 6-chloro-4-ethyl-7-fluoro-N-[4-[4-(5-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-1-oxo-4H-naphthalene-2-carboxamide;4-ethyl-7-fluoro-6-methyl-N-[4-[4-(4-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-1-oxo-4H-naphthalene-2-carboxamide?

The InChIKey is HGNOGZZSRBDHAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25FN4O3.C30H22ClFN4O3/c1-4-18-13-23(29(37)22-14-25(32)17(3)12-21(18)22)30(38)34-20-10-8-19(9-11-20)28-24(15-33-36-28)31-35-27-16(2)6-5-7-26(27)39-31;1-3-16-11-21(28(37)20-13-24(32)23(31)12-19(16)20)29(38)34-18-7-5-17(6-8-18)27-22(14-33-36-27)30-35-25-10-15(2)4-9-26(25)39-30/h5-15,18H,4H2,1-3H3,(H,33,36)(H,34,38);4-14,16H,3H2,1-2H3,(H,33,36)(H,34,38).

What are the key properties of 6-chloro-4-ethyl-7-fluoro-N-[4-[4-(5-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-1-oxo-4H-naphthalene-2-carboxamide;4-ethyl-7-fluoro-6-methyl-N-[4-[4-(4-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-1-oxo-4H-naphthalene-2-carboxamide?

6-chloro-4-ethyl-7-fluoro-N-[4-[4-(5-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-1-oxo-4H-naphthalene-2-carboxamide;4-ethyl-7-fluoro-6-methyl-N-[4-[4-(4-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-1-oxo-4H-naphthalene-2-carboxamide has a molecular weight of 1061.55 g/mol, XLogP of 14.14, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-4-ethyl-7-fluoro-N-[4-[4-(5-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-1-oxo-4H-naphthalene-2-carboxamide;4-ethyl-7-fluoro-6-methyl-N-[4-[4-(4-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-1-oxo-4H-naphthalene-2-carboxamide is sourced from PubChem (CID 158472623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).