2-(1,1-difluoroethyl)-N-[3-[6-[2-[4-[3-ethoxy-6-[2-methyl-5-[(3-methylsulfonylbenzoyl)amino]phenyl]pyridazin-4-yl]morpholin-2-yl]ethoxy]-5-morpholin-4-ylpyridazin-3-yl]-4-methylphenyl]pyridine-4-carboxamide

C50H53F2N9O8S — CID 130425814

IUPAC2-(1,1-difluoroethyl)-N-[3-[6-[2-[4-[3-ethoxy-6-[2-methyl-5-[(3-methylsulfonylbenzoyl)amino]phenyl]pyridazin-4-yl]morpholin-2-yl]ethoxy]-5-morpholin-4-ylpyridazin-3-yl]-4-methylphenyl]pyridine-4-carboxamide
SMILESCCOc1nnc(-c2cc(NC(=O)c3cccc(S(C)(=O)=O)c3)ccc2C)cc1N1CCOC(CCOc2nnc(-c3cc(NC(=O)c4ccnc(C(C)(F)F)c4)ccc3C)cc2N2CCOCC2)C1
InChIInChI=1S/C50H53F2N9O8S/c1-6-67-48-44(29-42(56-58-48)40-26-35(12-10-32(40)3)54-46(62)33-8-7-9-38(24-33)70(5,64)65)61-19-23-68-37(30-61)15-20-69-49-43(60-17-21-66-22-18-60)28-41(57-59-49)39-27-36(13-11-31(39)2)55-47(63)34-14-16-53-45(25-34)50(4,51)52/h7-14,16,24-29,37H,6,15,17-23,30H2,1-5H3,(H,54,62)(H,55,63)
InChIKeyNMBQZNYOJHBUTF-UHFFFAOYSA-N
MW978.09 g/mol
LogP7.54
Rot. Bonds16

About 2-(1,1-difluoroethyl)-N-[3-[6-[2-[4-[3-ethoxy-6-[2-methyl-5-[(3-methylsulfonylbenzoyl)amino]phenyl]pyridazin-4-yl]morpholin-2-yl]ethoxy]-5-morpholin-4-ylpyridazin-3-yl]-4-methylphenyl]pyridine-4-carboxamide

2-(1,1-difluoroethyl)-N-[3-[6-[2-[4-[3-ethoxy-6-[2-methyl-5-[(3-methylsulfonylbenzoyl)amino]phenyl]pyridazin-4-yl]morpholin-2-yl]ethoxy]-5-morpholin-4-ylpyridazin-3-yl]-4-methylphenyl]pyridine-4-carboxamide (PubChem CID 130425814) has the molecular formula C50H53F2N9O8S and a molecular weight of 978.09 g/mol. Its IUPAC name is 2-(1,1-difluoroethyl)-N-[3-[6-[2-[4-[3-ethoxy-6-[2-methyl-5-[(3-methylsulfonylbenzoyl)amino]phenyl]pyridazin-4-yl]morpholin-2-yl]ethoxy]-5-morpholin-4-ylpyridazin-3-yl]-4-methylphenyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-(1,1-difluoroethyl)-N-[3-[6-[2-[4-[3-ethoxy-6-[2-methyl-5-[(3-methylsulfonylbenzoyl)amino]phenyl]pyridazin-4-yl]morpholin-2-yl]ethoxy]-5-morpholin-4-ylpyridazin-3-yl]-4-methylphenyl]pyridine-4-carboxamide
PubChem CID130425814
Molecular FormulaC50H53F2N9O8S
Molecular Weight978.09 g/mol
Exact Mass977.37
IUPAC Name2-(1,1-difluoroethyl)-N-[3-[6-[2-[4-[3-ethoxy-6-[2-methyl-5-[(3-methylsulfonylbenzoyl)amino]phenyl]pyridazin-4-yl]morpholin-2-yl]ethoxy]-5-morpholin-4-ylpyridazin-3-yl]-4-methylphenyl]pyridine-4-carboxamide
SMILESCCOc1nnc(-c2cc(NC(=O)c3cccc(S(C)(=O)=O)c3)ccc2C)cc1N1CCOC(CCOc2nnc(-c3cc(NC(=O)c4ccnc(C(C)(F)F)c4)ccc3C)cc2N2CCOCC2)C1
InChIInChI=1S/C50H53F2N9O8S/c1-6-67-48-44(29-42(56-58-48)40-26-35(12-10-32(40)3)54-46(62)33-8-7-9-38(24-33)70(5,64)65)61-19-23-68-37(30-61)15-20-69-49-43(60-17-21-66-22-18-60)28-41(57-59-49)39-27-36(13-11-31(39)2)55-47(63)34-14-16-53-45(25-34)50(4,51)52/h7-14,16,24-29,37H,6,15,17-23,30H2,1-5H3,(H,54,62)(H,55,63)
InChIKeyNMBQZNYOJHBUTF-UHFFFAOYSA-N
XLogP7.54
TPSA200.19 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500978.09
LogP ≤ 57.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Analyze 2-(1,1-difluoroethyl)-N-[3-[6-[2-[4-[3-ethoxy-6-[2-methyl-5-[(3-methylsulfonylbenzoyl)amino]phenyl]pyridazin-4-yl]morpholin-2-yl]ethoxy]-5-morpholin-4-ylpyridazin-3-yl]-4-methylphenyl]pyridine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-difluoroethyl)-N-[3-[6-[2-[4-[3-ethoxy-6-[2-methyl-5-[(3-methylsulfonylbenzoyl)amino]phenyl]pyridazin-4-yl]morpholin-2-yl]ethoxy]-5-morpholin-4-ylpyridazin-3-yl]-4-methylphenyl]pyridine-4-carboxamide?
The IUPAC name of 2-(1,1-difluoroethyl)-N-[3-[6-[2-[4-[3-ethoxy-6-[2-methyl-5-[(3-methylsulfonylbenzoyl)amino]phenyl]pyridazin-4-yl]morpholin-2-yl]ethoxy]-5-morpholin-4-ylpyridazin-3-yl]-4-methylphenyl]pyridine-4-carboxamide (CID 130425814) is 2-(1,1-difluoroethyl)-N-[3-[6-[2-[4-[3-ethoxy-6-[2-methyl-5-[(3-methylsulfonylbenzoyl)amino]phenyl]pyridazin-4-yl]morpholin-2-yl]ethoxy]-5-morpholin-4-ylpyridazin-3-yl]-4-methylphenyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-(1,1-difluoroethyl)-N-[3-[6-[2-[4-[3-ethoxy-6-[2-methyl-5-[(3-methylsulfonylbenzoyl)amino]phenyl]pyridazin-4-yl]morpholin-2-yl]ethoxy]-5-morpholin-4-ylpyridazin-3-yl]-4-methylphenyl]pyridine-4-carboxamide?
The canonical SMILES for 2-(1,1-difluoroethyl)-N-[3-[6-[2-[4-[3-ethoxy-6-[2-methyl-5-[(3-methylsulfonylbenzoyl)amino]phenyl]pyridazin-4-yl]morpholin-2-yl]ethoxy]-5-morpholin-4-ylpyridazin-3-yl]-4-methylphenyl]pyridine-4-carboxamide is CCOc1nnc(-c2cc(NC(=O)c3cccc(S(C)(=O)=O)c3)ccc2C)cc1N1CCOC(CCOc2nnc(-c3cc(NC(=O)c4ccnc(C(C)(F)F)c4)ccc3C)cc2N2CCOCC2)C1.
What is the InChIKey of 2-(1,1-difluoroethyl)-N-[3-[6-[2-[4-[3-ethoxy-6-[2-methyl-5-[(3-methylsulfonylbenzoyl)amino]phenyl]pyridazin-4-yl]morpholin-2-yl]ethoxy]-5-morpholin-4-ylpyridazin-3-yl]-4-methylphenyl]pyridine-4-carboxamide?
The InChIKey is NMBQZNYOJHBUTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H53F2N9O8S/c1-6-67-48-44(29-42(56-58-48)40-26-35(12-10-32(40)3)54-46(62)33-8-7-9-38(24-33)70(5,64)65)61-19-23-68-37(30-61)15-20-69-49-43(60-17-21-66-22-18-60)28-41(57-59-49)39-27-36(13-11-31(39)2)55-47(63)34-14-16-53-45(25-34)50(4,51)52/h7-14,16,24-29,37H,6,15,17-23,30H2,1-5H3,(H,54,62)(H,55,63).
What are the key properties of 2-(1,1-difluoroethyl)-N-[3-[6-[2-[4-[3-ethoxy-6-[2-methyl-5-[(3-methylsulfonylbenzoyl)amino]phenyl]pyridazin-4-yl]morpholin-2-yl]ethoxy]-5-morpholin-4-ylpyridazin-3-yl]-4-methylphenyl]pyridine-4-carboxamide?
2-(1,1-difluoroethyl)-N-[3-[6-[2-[4-[3-ethoxy-6-[2-methyl-5-[(3-methylsulfonylbenzoyl)amino]phenyl]pyridazin-4-yl]morpholin-2-yl]ethoxy]-5-morpholin-4-ylpyridazin-3-yl]-4-methylphenyl]pyridine-4-carboxamide has a molecular weight of 978.09 g/mol, XLogP of 7.54, 16 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-difluoroethyl)-N-[3-[6-[2-[4-[3-ethoxy-6-[2-methyl-5-[(3-methylsulfonylbenzoyl)amino]phenyl]pyridazin-4-yl]morpholin-2-yl]ethoxy]-5-morpholin-4-ylpyridazin-3-yl]-4-methylphenyl]pyridine-4-carboxamide is sourced from PubChem (CID 130425814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).