N-[4-[(4R)-4-methyl-6-oxo-1-(2,2,2-trifluoroethyl)-4,5-dihydropyridazin-3-yl]phenyl]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxamide

C21H20F3N5O2 — CID 134515674

IUPACN-[4-[(4R)-4-methyl-6-oxo-1-(2,2,2-trifluoroethyl)-4,5-dihydropyridazin-3-yl]phenyl]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxamide
SMILESC[C@@H]1CC(=O)N(CC(F)(F)F)N=C1c1ccc(NC(=O)N2Cc3cccnc3C2)cc1
InChIInChI=1S/C21H20F3N5O2/c1-13-9-18(30)29(12-21(22,23)24)27-19(13)14-4-6-16(7-5-14)26-20(31)28-10-15-3-2-8-25-17(15)11-28/h2-8,13H,9-12H2,1H3,(H,26,31)/t13-/m1/s1
InChIKeyCZBNTEZFAYLIML-CYBMUJFWSA-N
MW431.42 g/mol
LogP3.76
Rot. Bonds3

About N-[4-[(4R)-4-methyl-6-oxo-1-(2,2,2-trifluoroethyl)-4,5-dihydropyridazin-3-yl]phenyl]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxamide

N-[4-[(4R)-4-methyl-6-oxo-1-(2,2,2-trifluoroethyl)-4,5-dihydropyridazin-3-yl]phenyl]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxamide (PubChem CID 134515674) has the molecular formula C21H20F3N5O2 and a molecular weight of 431.42 g/mol. Its IUPAC name is N-[4-[(4R)-4-methyl-6-oxo-1-(2,2,2-trifluoroethyl)-4,5-dihydropyridazin-3-yl]phenyl]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxamide.

Molecular Properties

Compound NameN-[4-[(4R)-4-methyl-6-oxo-1-(2,2,2-trifluoroethyl)-4,5-dihydropyridazin-3-yl]phenyl]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxamide
PubChem CID134515674
Molecular FormulaC21H20F3N5O2
Molecular Weight431.42 g/mol
Exact Mass431.16
IUPAC NameN-[4-[(4R)-4-methyl-6-oxo-1-(2,2,2-trifluoroethyl)-4,5-dihydropyridazin-3-yl]phenyl]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxamide
SMILESC[C@@H]1CC(=O)N(CC(F)(F)F)N=C1c1ccc(NC(=O)N2Cc3cccnc3C2)cc1
InChIInChI=1S/C21H20F3N5O2/c1-13-9-18(30)29(12-21(22,23)24)27-19(13)14-4-6-16(7-5-14)26-20(31)28-10-15-3-2-8-25-17(15)11-28/h2-8,13H,9-12H2,1H3,(H,26,31)/t13-/m1/s1
InChIKeyCZBNTEZFAYLIML-CYBMUJFWSA-N
XLogP3.76
TPSA77.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.42
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[4-[(4R)-4-methyl-6-oxo-1-(2,2,2-trifluoroethyl)-4,5-dihydropyridazin-3-yl]phenyl]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxamide with MolForge

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Related Compounds

N-[4-(4-methyl-6-oxo-1-propan-2-yl-4,5-dihydropyridazin-3-yl)phenyl]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxamide
CID 134516159
N-[4-(1,4-dimethyl-6-oxo-4,5-dihydropyridazin-3-yl)phenyl]-6,8-dihydro-5H-1,7-naphthyridine-7-carboxamide
CID 134515911
N-[4-[1-(3-hydroxypropyl)-4-methyl-6-oxo-4,5-dihydropyridazin-3-yl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide
CID 134516186
N-[4-[1-[2-(dimethylamino)ethyl]-4-methyl-6-oxo-4,5-dihydropyridazin-3-yl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide
CID 134497868
methyl 4-[[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-4-methyl-6-oxo-4,5-dihydropyridazin-1-yl]methyl]benzoate
CID 134501521
N-[4-[(4S)-4-methyl-6-oxo-1-propan-2-yl-4,5-dihydropyridazin-3-yl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide
CID 134515647
N-[4-[(4S)-1-cyclopropyl-4-methyl-6-oxo-4,5-dihydropyridazin-3-yl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide
CID 134498040
N-[4-(1,4-dimethyl-6-oxo-4,5-dihydropyridazin-3-yl)phenyl]-3,4-dihydro-1H-2,6-naphthyridine-2-carboxamide
CID 134497963
N-[4-[1-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl]-4-methyl-6-oxo-4,5-dihydropyridazin-3-yl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide
CID 155585942
N-[4-[5,5-dimethyl-6-oxo-1-(2,2,2-trifluoroethyl)-4H-pyridazin-3-yl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide
CID 134516002
N-[4-[1-[4-[3-[[3-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethylamino]-3-oxopropyl]disulfanyl]propanoylamino]butyl]-4-methyl-6-oxo-4,5-dihydropyridazin-3-yl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide
CID 155586007
methyl 4-[4-(5,7-dihydropyrrolo[3,4-b]pyridine-6-carbonylamino)phenyl]bicyclo[2.2.2]octane-1-carboxylate
CID 176960802

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4R)-4-methyl-6-oxo-1-(2,2,2-trifluoroethyl)-4,5-dihydropyridazin-3-yl]phenyl]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxamide?
The IUPAC name of N-[4-[(4R)-4-methyl-6-oxo-1-(2,2,2-trifluoroethyl)-4,5-dihydropyridazin-3-yl]phenyl]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxamide (CID 134515674) is N-[4-[(4R)-4-methyl-6-oxo-1-(2,2,2-trifluoroethyl)-4,5-dihydropyridazin-3-yl]phenyl]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxamide.
What is the SMILES notation for N-[4-[(4R)-4-methyl-6-oxo-1-(2,2,2-trifluoroethyl)-4,5-dihydropyridazin-3-yl]phenyl]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxamide?
The canonical SMILES for N-[4-[(4R)-4-methyl-6-oxo-1-(2,2,2-trifluoroethyl)-4,5-dihydropyridazin-3-yl]phenyl]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxamide is C[C@@H]1CC(=O)N(CC(F)(F)F)N=C1c1ccc(NC(=O)N2Cc3cccnc3C2)cc1.
What is the InChIKey of N-[4-[(4R)-4-methyl-6-oxo-1-(2,2,2-trifluoroethyl)-4,5-dihydropyridazin-3-yl]phenyl]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxamide?
The InChIKey is CZBNTEZFAYLIML-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H20F3N5O2/c1-13-9-18(30)29(12-21(22,23)24)27-19(13)14-4-6-16(7-5-14)26-20(31)28-10-15-3-2-8-25-17(15)11-28/h2-8,13H,9-12H2,1H3,(H,26,31)/t13-/m1/s1.
What are the key properties of N-[4-[(4R)-4-methyl-6-oxo-1-(2,2,2-trifluoroethyl)-4,5-dihydropyridazin-3-yl]phenyl]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxamide?
N-[4-[(4R)-4-methyl-6-oxo-1-(2,2,2-trifluoroethyl)-4,5-dihydropyridazin-3-yl]phenyl]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxamide has a molecular weight of 431.42 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4R)-4-methyl-6-oxo-1-(2,2,2-trifluoroethyl)-4,5-dihydropyridazin-3-yl]phenyl]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxamide is sourced from PubChem (CID 134515674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).