N-[3-[2-[(1Z,3E)-1-amino-5-methyl-6-(methylamino)-6-oxohexa-1,3-dien-3-yl]-6-(methylamino)-4-pyridinyl]-4-methylphenyl]-5-(trifluoromethyl)pyridazine-3-carboxamide

C27H28F3N7O2 — CID 176565437

IUPACN-[3-[2-[(1Z,3E)-1-amino-5-methyl-6-(methylamino)-6-oxohexa-1,3-dien-3-yl]-6-(methylamino)-4-pyridinyl]-4-methylphenyl]-5-(trifluoromethyl)pyridazine-3-carboxamide
SMILESCNC(=O)C(C)/C=C(\C=C/N)c1cc(-c2cc(NC(=O)c3cc(C(F)(F)F)cnn3)ccc2C)cc(NC)n1
InChIInChI=1S/C27H28F3N7O2/c1-15-5-6-20(35-26(39)23-12-19(14-34-37-23)27(28,29)30)13-21(15)18-10-22(36-24(11-18)32-3)17(7-8-31)9-16(2)25(38)33-4/h5-14,16H,31H2,1-4H3,(H,32,36)(H,33,38)(H,35,39)/b8-7-,17-9+
InChIKeyMWYWYPGCHOHQLA-BNWIPASCSA-N
MW539.56 g/mol
LogP4.40
Rot. Bonds8

About N-[3-[2-[(1Z,3E)-1-amino-5-methyl-6-(methylamino)-6-oxohexa-1,3-dien-3-yl]-6-(methylamino)-4-pyridinyl]-4-methylphenyl]-5-(trifluoromethyl)pyridazine-3-carboxamide

N-[3-[2-[(1Z,3E)-1-amino-5-methyl-6-(methylamino)-6-oxohexa-1,3-dien-3-yl]-6-(methylamino)-4-pyridinyl]-4-methylphenyl]-5-(trifluoromethyl)pyridazine-3-carboxamide (PubChem CID 176565437) has the molecular formula C27H28F3N7O2 and a molecular weight of 539.56 g/mol. Its IUPAC name is N-[3-[2-[(1Z,3E)-1-amino-5-methyl-6-(methylamino)-6-oxohexa-1,3-dien-3-yl]-6-(methylamino)-4-pyridinyl]-4-methylphenyl]-5-(trifluoromethyl)pyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[2-[(1Z,3E)-1-amino-5-methyl-6-(methylamino)-6-oxohexa-1,3-dien-3-yl]-6-(methylamino)-4-pyridinyl]-4-methylphenyl]-5-(trifluoromethyl)pyridazine-3-carboxamide
PubChem CID176565437
Molecular FormulaC27H28F3N7O2
Molecular Weight539.56 g/mol
Exact Mass539.23
IUPAC NameN-[3-[2-[(1Z,3E)-1-amino-5-methyl-6-(methylamino)-6-oxohexa-1,3-dien-3-yl]-6-(methylamino)-4-pyridinyl]-4-methylphenyl]-5-(trifluoromethyl)pyridazine-3-carboxamide
SMILESCNC(=O)C(C)/C=C(\C=C/N)c1cc(-c2cc(NC(=O)c3cc(C(F)(F)F)cnn3)ccc2C)cc(NC)n1
InChIInChI=1S/C27H28F3N7O2/c1-15-5-6-20(35-26(39)23-12-19(14-34-37-23)27(28,29)30)13-21(15)18-10-22(36-24(11-18)32-3)17(7-8-31)9-16(2)25(38)33-4/h5-14,16H,31H2,1-4H3,(H,32,36)(H,33,38)(H,35,39)/b8-7-,17-9+
InChIKeyMWYWYPGCHOHQLA-BNWIPASCSA-N
XLogP4.40
TPSA134.92 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.56
LogP ≤ 54.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[3-[2-[(1Z,3E)-1-amino-5-methyl-6-(methylamino)-6-oxohexa-1,3-dien-3-yl]-6-(methylamino)-4-pyridinyl]-4-methylphenyl]-5-(trifluoromethyl)pyridazine-3-carboxamide with MolForge

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Related Compounds

N-[3-[3-amino-5-[2-(methylcarbamoyl)-4-pyridinyl]phenyl]-4-methylphenyl]-5-(trifluoromethyl)pyridazine-3-carboxamide
CID 176565448
N-[4-methyl-3-(5-morpholin-4-yl-3-pyridinyl)phenyl]-5-(trifluoromethyl)pyridazine-3-carboxamide
CID 176803173
N-[4-methyl-3-[2-[2-[(1-methylcyclobutanecarbonyl)amino]-4-pyridinyl]-4-pyridinyl]phenyl]-5-(trifluoromethyl)pyridazine-3-carboxamide
CID 176572492
N-[4-methyl-3-(4-morpholin-4-ylpyrimidin-2-yl)phenyl]-5-(trifluoromethyl)pyridazine-3-carboxamide
CID 176803184
N-[3-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-5-(trifluoromethyl)pyridazine-3-carboxamide
CID 176803148
N-[3-(7-amino-8-chloro-1,6-naphthyridin-3-yl)-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide
CID 171520632
N-(3-amino-4-methylphenyl)-5-(trifluoromethyl)pyridine-2-carboxamide
CID 114908271
N-[4-methyl-3-[7-(methylamino)-1,6-naphthyridin-3-yl]phenyl]-4-[2,2,2-trifluoro-1-(methylamino)ethyl]pyridine-2-carboxamide
CID 167511653
cyclopropanecarbaldehyde;2-[[6-[2-(methylamino)-4-pyridinyl]-4-[2-methyl-5-(methylamino)phenyl]-2-pyridinyl]amino]propan-1-ol;5-(trifluoromethyl)pyridazine-3-carbaldehyde
CID 176572504
5-cyano-N-[4-methyl-3-[5-[2-(methylcarbamoyl)-4-pyridinyl]-3-pyridinyl]phenyl]pyridazine-3-carboxamide
CID 176565436
N-[4-methyl-3-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide
CID 155253604
5-chloro-N-[3-[2-(2-hydroxyethoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyridazine-3-carboxamide
CID 176803137

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[(1Z,3E)-1-amino-5-methyl-6-(methylamino)-6-oxohexa-1,3-dien-3-yl]-6-(methylamino)-4-pyridinyl]-4-methylphenyl]-5-(trifluoromethyl)pyridazine-3-carboxamide?
The IUPAC name of N-[3-[2-[(1Z,3E)-1-amino-5-methyl-6-(methylamino)-6-oxohexa-1,3-dien-3-yl]-6-(methylamino)-4-pyridinyl]-4-methylphenyl]-5-(trifluoromethyl)pyridazine-3-carboxamide (CID 176565437) is N-[3-[2-[(1Z,3E)-1-amino-5-methyl-6-(methylamino)-6-oxohexa-1,3-dien-3-yl]-6-(methylamino)-4-pyridinyl]-4-methylphenyl]-5-(trifluoromethyl)pyridazine-3-carboxamide.
What is the SMILES notation for N-[3-[2-[(1Z,3E)-1-amino-5-methyl-6-(methylamino)-6-oxohexa-1,3-dien-3-yl]-6-(methylamino)-4-pyridinyl]-4-methylphenyl]-5-(trifluoromethyl)pyridazine-3-carboxamide?
The canonical SMILES for N-[3-[2-[(1Z,3E)-1-amino-5-methyl-6-(methylamino)-6-oxohexa-1,3-dien-3-yl]-6-(methylamino)-4-pyridinyl]-4-methylphenyl]-5-(trifluoromethyl)pyridazine-3-carboxamide is CNC(=O)C(C)/C=C(\C=C/N)c1cc(-c2cc(NC(=O)c3cc(C(F)(F)F)cnn3)ccc2C)cc(NC)n1.
What is the InChIKey of N-[3-[2-[(1Z,3E)-1-amino-5-methyl-6-(methylamino)-6-oxohexa-1,3-dien-3-yl]-6-(methylamino)-4-pyridinyl]-4-methylphenyl]-5-(trifluoromethyl)pyridazine-3-carboxamide?
The InChIKey is MWYWYPGCHOHQLA-BNWIPASCSA-N. The full InChI is InChI=1S/C27H28F3N7O2/c1-15-5-6-20(35-26(39)23-12-19(14-34-37-23)27(28,29)30)13-21(15)18-10-22(36-24(11-18)32-3)17(7-8-31)9-16(2)25(38)33-4/h5-14,16H,31H2,1-4H3,(H,32,36)(H,33,38)(H,35,39)/b8-7-,17-9+.
What are the key properties of N-[3-[2-[(1Z,3E)-1-amino-5-methyl-6-(methylamino)-6-oxohexa-1,3-dien-3-yl]-6-(methylamino)-4-pyridinyl]-4-methylphenyl]-5-(trifluoromethyl)pyridazine-3-carboxamide?
N-[3-[2-[(1Z,3E)-1-amino-5-methyl-6-(methylamino)-6-oxohexa-1,3-dien-3-yl]-6-(methylamino)-4-pyridinyl]-4-methylphenyl]-5-(trifluoromethyl)pyridazine-3-carboxamide has a molecular weight of 539.56 g/mol, XLogP of 4.40, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[(1Z,3E)-1-amino-5-methyl-6-(methylamino)-6-oxohexa-1,3-dien-3-yl]-6-(methylamino)-4-pyridinyl]-4-methylphenyl]-5-(trifluoromethyl)pyridazine-3-carboxamide is sourced from PubChem (CID 176565437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).