4-(2-cyanopropan-2-yl)-N-[3-(1-methyl-5-morpholin-4-yl-6-oxopyridazin-3-yl)-4-[2-[3-[2-methyl-5-[[5-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]-5-morpholin-4-yl-6-oxopyridazin-1-yl]ethyl]phenyl]pyridine-2-carboxamide

C49H48F3N11O6 — CID 130425779

IUPAC4-(2-cyanopropan-2-yl)-N-[3-(1-methyl-5-morpholin-4-yl-6-oxopyridazin-3-yl)-4-[2-[3-[2-methyl-5-[[5-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]-5-morpholin-4-yl-6-oxopyridazin-1-yl]ethyl]phenyl]pyridine-2-carboxamide
SMILESCc1ccc(NC(=O)c2cncc(C(F)(F)F)c2)cc1-c1cc(N2CCOCC2)c(=O)n(CCc2ccc(NC(=O)c3cc(C(C)(C)C#N)ccn3)cc2-c2cc(N3CCOCC3)c(=O)n(C)n2)n1
InChIInChI=1S/C49H48F3N11O6/c1-30-5-7-35(56-44(64)32-21-34(28-54-27-32)49(50,51)52)23-37(30)39-25-43(62-15-19-69-20-16-62)47(67)63(59-39)12-10-31-6-8-36(57-45(65)41-22-33(9-11-55-41)48(2,3)29-53)24-38(31)40-26-42(46(66)60(4)58-40)61-13-17-68-18-14-61/h5-9,11,21-28H,10,12-20H2,1-4H3,(H,56,64)(H,57,65)
InChIKeyWKPHCZSZQMWKEX-UHFFFAOYSA-N
MW943.99 g/mol
LogP6.01
Rot. Bonds12

About 4-(2-cyanopropan-2-yl)-N-[3-(1-methyl-5-morpholin-4-yl-6-oxopyridazin-3-yl)-4-[2-[3-[2-methyl-5-[[5-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]-5-morpholin-4-yl-6-oxopyridazin-1-yl]ethyl]phenyl]pyridine-2-carboxamide

4-(2-cyanopropan-2-yl)-N-[3-(1-methyl-5-morpholin-4-yl-6-oxopyridazin-3-yl)-4-[2-[3-[2-methyl-5-[[5-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]-5-morpholin-4-yl-6-oxopyridazin-1-yl]ethyl]phenyl]pyridine-2-carboxamide (PubChem CID 130425779) has the molecular formula C49H48F3N11O6 and a molecular weight of 943.99 g/mol. Its IUPAC name is 4-(2-cyanopropan-2-yl)-N-[3-(1-methyl-5-morpholin-4-yl-6-oxopyridazin-3-yl)-4-[2-[3-[2-methyl-5-[[5-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]-5-morpholin-4-yl-6-oxopyridazin-1-yl]ethyl]phenyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-(2-cyanopropan-2-yl)-N-[3-(1-methyl-5-morpholin-4-yl-6-oxopyridazin-3-yl)-4-[2-[3-[2-methyl-5-[[5-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]-5-morpholin-4-yl-6-oxopyridazin-1-yl]ethyl]phenyl]pyridine-2-carboxamide
PubChem CID130425779
Molecular FormulaC49H48F3N11O6
Molecular Weight943.99 g/mol
Exact Mass943.37
IUPAC Name4-(2-cyanopropan-2-yl)-N-[3-(1-methyl-5-morpholin-4-yl-6-oxopyridazin-3-yl)-4-[2-[3-[2-methyl-5-[[5-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]-5-morpholin-4-yl-6-oxopyridazin-1-yl]ethyl]phenyl]pyridine-2-carboxamide
SMILESCc1ccc(NC(=O)c2cncc(C(F)(F)F)c2)cc1-c1cc(N2CCOCC2)c(=O)n(CCc2ccc(NC(=O)c3cc(C(C)(C)C#N)ccn3)cc2-c2cc(N3CCOCC3)c(=O)n(C)n2)n1
InChIInChI=1S/C49H48F3N11O6/c1-30-5-7-35(56-44(64)32-21-34(28-54-27-32)49(50,51)52)23-37(30)39-25-43(62-15-19-69-20-16-62)47(67)63(59-39)12-10-31-6-8-36(57-45(65)41-22-33(9-11-55-41)48(2,3)29-53)24-38(31)40-26-42(46(66)60(4)58-40)61-13-17-68-18-14-61/h5-9,11,21-28H,10,12-20H2,1-4H3,(H,56,64)(H,57,65)
InChIKeyWKPHCZSZQMWKEX-UHFFFAOYSA-N
XLogP6.01
TPSA202.49 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500943.99
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Analyze 4-(2-cyanopropan-2-yl)-N-[3-(1-methyl-5-morpholin-4-yl-6-oxopyridazin-3-yl)-4-[2-[3-[2-methyl-5-[[5-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]-5-morpholin-4-yl-6-oxopyridazin-1-yl]ethyl]phenyl]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(2-cyanopropan-2-yl)-N-[3-(1-methyl-5-morpholin-4-yl-6-oxopyridazin-3-yl)-4-[2-[3-[2-methyl-5-[[5-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]-5-morpholin-4-yl-6-oxopyridazin-1-yl]ethyl]phenyl]pyridine-2-carboxamide?
The IUPAC name of 4-(2-cyanopropan-2-yl)-N-[3-(1-methyl-5-morpholin-4-yl-6-oxopyridazin-3-yl)-4-[2-[3-[2-methyl-5-[[5-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]-5-morpholin-4-yl-6-oxopyridazin-1-yl]ethyl]phenyl]pyridine-2-carboxamide (CID 130425779) is 4-(2-cyanopropan-2-yl)-N-[3-(1-methyl-5-morpholin-4-yl-6-oxopyridazin-3-yl)-4-[2-[3-[2-methyl-5-[[5-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]-5-morpholin-4-yl-6-oxopyridazin-1-yl]ethyl]phenyl]pyridine-2-carboxamide.
What is the SMILES notation for 4-(2-cyanopropan-2-yl)-N-[3-(1-methyl-5-morpholin-4-yl-6-oxopyridazin-3-yl)-4-[2-[3-[2-methyl-5-[[5-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]-5-morpholin-4-yl-6-oxopyridazin-1-yl]ethyl]phenyl]pyridine-2-carboxamide?
The canonical SMILES for 4-(2-cyanopropan-2-yl)-N-[3-(1-methyl-5-morpholin-4-yl-6-oxopyridazin-3-yl)-4-[2-[3-[2-methyl-5-[[5-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]-5-morpholin-4-yl-6-oxopyridazin-1-yl]ethyl]phenyl]pyridine-2-carboxamide is Cc1ccc(NC(=O)c2cncc(C(F)(F)F)c2)cc1-c1cc(N2CCOCC2)c(=O)n(CCc2ccc(NC(=O)c3cc(C(C)(C)C#N)ccn3)cc2-c2cc(N3CCOCC3)c(=O)n(C)n2)n1.
What is the InChIKey of 4-(2-cyanopropan-2-yl)-N-[3-(1-methyl-5-morpholin-4-yl-6-oxopyridazin-3-yl)-4-[2-[3-[2-methyl-5-[[5-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]-5-morpholin-4-yl-6-oxopyridazin-1-yl]ethyl]phenyl]pyridine-2-carboxamide?
The InChIKey is WKPHCZSZQMWKEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H48F3N11O6/c1-30-5-7-35(56-44(64)32-21-34(28-54-27-32)49(50,51)52)23-37(30)39-25-43(62-15-19-69-20-16-62)47(67)63(59-39)12-10-31-6-8-36(57-45(65)41-22-33(9-11-55-41)48(2,3)29-53)24-38(31)40-26-42(46(66)60(4)58-40)61-13-17-68-18-14-61/h5-9,11,21-28H,10,12-20H2,1-4H3,(H,56,64)(H,57,65).
What are the key properties of 4-(2-cyanopropan-2-yl)-N-[3-(1-methyl-5-morpholin-4-yl-6-oxopyridazin-3-yl)-4-[2-[3-[2-methyl-5-[[5-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]-5-morpholin-4-yl-6-oxopyridazin-1-yl]ethyl]phenyl]pyridine-2-carboxamide?
4-(2-cyanopropan-2-yl)-N-[3-(1-methyl-5-morpholin-4-yl-6-oxopyridazin-3-yl)-4-[2-[3-[2-methyl-5-[[5-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]-5-morpholin-4-yl-6-oxopyridazin-1-yl]ethyl]phenyl]pyridine-2-carboxamide has a molecular weight of 943.99 g/mol, XLogP of 6.01, 12 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyanopropan-2-yl)-N-[3-(1-methyl-5-morpholin-4-yl-6-oxopyridazin-3-yl)-4-[2-[3-[2-methyl-5-[[5-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]-5-morpholin-4-yl-6-oxopyridazin-1-yl]ethyl]phenyl]pyridine-2-carboxamide is sourced from PubChem (CID 130425779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).