N-[3-[6-[2-[4-[6-[5-[[3-(difluoromethyl)benzoyl]amino]-2-methylphenyl]-3-ethoxypyridazin-4-yl]morpholin-2-yl]ethoxy]-5-morpholin-4-ylpyridazin-3-yl]-4-methylphenyl]-2-(1,1-difluoropropyl)pyridine-4-carboxamide

C51H53F4N9O6 — CID 130425815

IUPACN-[3-[6-[2-[4-[6-[5-[[3-(difluoromethyl)benzoyl]amino]-2-methylphenyl]-3-ethoxypyridazin-4-yl]morpholin-2-yl]ethoxy]-5-morpholin-4-ylpyridazin-3-yl]-4-methylphenyl]-2-(1,1-difluoropropyl)pyridine-4-carboxamide
SMILESCCOc1nnc(-c2cc(NC(=O)c3cccc(C(F)F)c3)ccc2C)cc1N1CCOC(CCOc2nnc(-c3cc(NC(=O)c4ccnc(C(F)(F)CC)c4)ccc3C)cc2N2CCOCC2)C1
InChIInChI=1S/C51H53F4N9O6/c1-5-51(54,55)45-25-35(14-16-56-45)48(66)58-37-13-11-31(3)39(27-37)41-28-43(63-17-21-67-22-18-63)50(62-60-41)70-20-15-38-30-64(19-23-69-38)44-29-42(59-61-49(44)68-6-2)40-26-36(12-10-32(40)4)57-47(65)34-9-7-8-33(24-34)46(52)53/h7-14,16,24-29,38,46H,5-6,15,17-23,30H2,1-4H3,(H,57,65)(H,58,66)
InChIKeyRTUZERXDQFALBV-UHFFFAOYSA-N
MW964.03 g/mol
LogP9.47
Rot. Bonds17

About N-[3-[6-[2-[4-[6-[5-[[3-(difluoromethyl)benzoyl]amino]-2-methylphenyl]-3-ethoxypyridazin-4-yl]morpholin-2-yl]ethoxy]-5-morpholin-4-ylpyridazin-3-yl]-4-methylphenyl]-2-(1,1-difluoropropyl)pyridine-4-carboxamide

N-[3-[6-[2-[4-[6-[5-[[3-(difluoromethyl)benzoyl]amino]-2-methylphenyl]-3-ethoxypyridazin-4-yl]morpholin-2-yl]ethoxy]-5-morpholin-4-ylpyridazin-3-yl]-4-methylphenyl]-2-(1,1-difluoropropyl)pyridine-4-carboxamide (PubChem CID 130425815) has the molecular formula C51H53F4N9O6 and a molecular weight of 964.03 g/mol. Its IUPAC name is N-[3-[6-[2-[4-[6-[5-[[3-(difluoromethyl)benzoyl]amino]-2-methylphenyl]-3-ethoxypyridazin-4-yl]morpholin-2-yl]ethoxy]-5-morpholin-4-ylpyridazin-3-yl]-4-methylphenyl]-2-(1,1-difluoropropyl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[6-[2-[4-[6-[5-[[3-(difluoromethyl)benzoyl]amino]-2-methylphenyl]-3-ethoxypyridazin-4-yl]morpholin-2-yl]ethoxy]-5-morpholin-4-ylpyridazin-3-yl]-4-methylphenyl]-2-(1,1-difluoropropyl)pyridine-4-carboxamide
PubChem CID130425815
Molecular FormulaC51H53F4N9O6
Molecular Weight964.03 g/mol
Exact Mass963.41
IUPAC NameN-[3-[6-[2-[4-[6-[5-[[3-(difluoromethyl)benzoyl]amino]-2-methylphenyl]-3-ethoxypyridazin-4-yl]morpholin-2-yl]ethoxy]-5-morpholin-4-ylpyridazin-3-yl]-4-methylphenyl]-2-(1,1-difluoropropyl)pyridine-4-carboxamide
SMILESCCOc1nnc(-c2cc(NC(=O)c3cccc(C(F)F)c3)ccc2C)cc1N1CCOC(CCOc2nnc(-c3cc(NC(=O)c4ccnc(C(F)(F)CC)c4)ccc3C)cc2N2CCOCC2)C1
InChIInChI=1S/C51H53F4N9O6/c1-5-51(54,55)45-25-35(14-16-56-45)48(66)58-37-13-11-31(3)39(27-37)41-28-43(63-17-21-67-22-18-63)50(62-60-41)70-20-15-38-30-64(19-23-69-38)44-29-42(59-61-49(44)68-6-2)40-26-36(12-10-32(40)4)57-47(65)34-9-7-8-33(24-34)46(52)53/h7-14,16,24-29,38,46H,5-6,15,17-23,30H2,1-4H3,(H,57,65)(H,58,66)
InChIKeyRTUZERXDQFALBV-UHFFFAOYSA-N
XLogP9.47
TPSA166.05 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500964.03
LogP ≤ 59.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze N-[3-[6-[2-[4-[6-[5-[[3-(difluoromethyl)benzoyl]amino]-2-methylphenyl]-3-ethoxypyridazin-4-yl]morpholin-2-yl]ethoxy]-5-morpholin-4-ylpyridazin-3-yl]-4-methylphenyl]-2-(1,1-difluoropropyl)pyridine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[6-[2-[4-[6-[5-[[3-(difluoromethyl)benzoyl]amino]-2-methylphenyl]-3-ethoxypyridazin-4-yl]morpholin-2-yl]ethoxy]-5-morpholin-4-ylpyridazin-3-yl]-4-methylphenyl]-2-(1,1-difluoropropyl)pyridine-4-carboxamide?
The IUPAC name of N-[3-[6-[2-[4-[6-[5-[[3-(difluoromethyl)benzoyl]amino]-2-methylphenyl]-3-ethoxypyridazin-4-yl]morpholin-2-yl]ethoxy]-5-morpholin-4-ylpyridazin-3-yl]-4-methylphenyl]-2-(1,1-difluoropropyl)pyridine-4-carboxamide (CID 130425815) is N-[3-[6-[2-[4-[6-[5-[[3-(difluoromethyl)benzoyl]amino]-2-methylphenyl]-3-ethoxypyridazin-4-yl]morpholin-2-yl]ethoxy]-5-morpholin-4-ylpyridazin-3-yl]-4-methylphenyl]-2-(1,1-difluoropropyl)pyridine-4-carboxamide.
What is the SMILES notation for N-[3-[6-[2-[4-[6-[5-[[3-(difluoromethyl)benzoyl]amino]-2-methylphenyl]-3-ethoxypyridazin-4-yl]morpholin-2-yl]ethoxy]-5-morpholin-4-ylpyridazin-3-yl]-4-methylphenyl]-2-(1,1-difluoropropyl)pyridine-4-carboxamide?
The canonical SMILES for N-[3-[6-[2-[4-[6-[5-[[3-(difluoromethyl)benzoyl]amino]-2-methylphenyl]-3-ethoxypyridazin-4-yl]morpholin-2-yl]ethoxy]-5-morpholin-4-ylpyridazin-3-yl]-4-methylphenyl]-2-(1,1-difluoropropyl)pyridine-4-carboxamide is CCOc1nnc(-c2cc(NC(=O)c3cccc(C(F)F)c3)ccc2C)cc1N1CCOC(CCOc2nnc(-c3cc(NC(=O)c4ccnc(C(F)(F)CC)c4)ccc3C)cc2N2CCOCC2)C1.
What is the InChIKey of N-[3-[6-[2-[4-[6-[5-[[3-(difluoromethyl)benzoyl]amino]-2-methylphenyl]-3-ethoxypyridazin-4-yl]morpholin-2-yl]ethoxy]-5-morpholin-4-ylpyridazin-3-yl]-4-methylphenyl]-2-(1,1-difluoropropyl)pyridine-4-carboxamide?
The InChIKey is RTUZERXDQFALBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H53F4N9O6/c1-5-51(54,55)45-25-35(14-16-56-45)48(66)58-37-13-11-31(3)39(27-37)41-28-43(63-17-21-67-22-18-63)50(62-60-41)70-20-15-38-30-64(19-23-69-38)44-29-42(59-61-49(44)68-6-2)40-26-36(12-10-32(40)4)57-47(65)34-9-7-8-33(24-34)46(52)53/h7-14,16,24-29,38,46H,5-6,15,17-23,30H2,1-4H3,(H,57,65)(H,58,66).
What are the key properties of N-[3-[6-[2-[4-[6-[5-[[3-(difluoromethyl)benzoyl]amino]-2-methylphenyl]-3-ethoxypyridazin-4-yl]morpholin-2-yl]ethoxy]-5-morpholin-4-ylpyridazin-3-yl]-4-methylphenyl]-2-(1,1-difluoropropyl)pyridine-4-carboxamide?
N-[3-[6-[2-[4-[6-[5-[[3-(difluoromethyl)benzoyl]amino]-2-methylphenyl]-3-ethoxypyridazin-4-yl]morpholin-2-yl]ethoxy]-5-morpholin-4-ylpyridazin-3-yl]-4-methylphenyl]-2-(1,1-difluoropropyl)pyridine-4-carboxamide has a molecular weight of 964.03 g/mol, XLogP of 9.47, 17 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-[2-[4-[6-[5-[[3-(difluoromethyl)benzoyl]amino]-2-methylphenyl]-3-ethoxypyridazin-4-yl]morpholin-2-yl]ethoxy]-5-morpholin-4-ylpyridazin-3-yl]-4-methylphenyl]-2-(1,1-difluoropropyl)pyridine-4-carboxamide is sourced from PubChem (CID 130425815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).