4-(3-carbamoyl-2-methylanilino)-N-methyl-6-(pyridin-2-ylamino)pyridazine-3-carboxamide;deuteriomethane;fluoromethane;N-methyl-4-[2-methyl-3-(1H-1,2,4-triazol-5-yl)anilino]-6-(pyridin-2-ylamino)pyridazine-3-carboxamide

C41H45FN16O3 — CID 158289086

IUPAC4-(3-carbamoyl-2-methylanilino)-N-methyl-6-(pyridin-2-ylamino)pyridazine-3-carboxamide;deuteriomethane;fluoromethane;N-methyl-4-[2-methyl-3-(1H-1,2,4-triazol-5-yl)anilino]-6-(pyridin-2-ylamino)pyridazine-3-carboxamide
SMILESCF.CNC(=O)c1nnc(Nc2ccccn2)cc1Nc1cccc(-c2ncn[nH]2)c1C.CNC(=O)c1nnc(Nc2ccccn2)cc1Nc1cccc(C(N)=O)c1C.[2H]C
InChIInChI=1S/C20H19N9O.C19H19N7O2.CH3F.CH4/c1-12-13(19-23-11-24-29-19)6-5-7-14(12)25-15-10-17(26-16-8-3-4-9-22-16)27-28-18(15)20(30)21-2;1-11-12(18(20)27)6-5-7-13(11)23-14-10-16(24-15-8-3-4-9-22-15)25-26-17(14)19(28)21-2;1-2;/h3-11H,1-2H3,(H,21,30)(H,23,24,29)(H2,22,25,26,27);3-10H,1-2H3,(H2,20,27)(H,21,28)(H2,22,23,24,25);1H3;1H4/i;;;1D
InChIKeyGLDHBVUGPMKILD-PBJKEDEQSA-N
MW829.92 g/mol
LogP6.16
Rot. Bonds12

About 4-(3-carbamoyl-2-methylanilino)-N-methyl-6-(pyridin-2-ylamino)pyridazine-3-carboxamide;deuteriomethane;fluoromethane;N-methyl-4-[2-methyl-3-(1H-1,2,4-triazol-5-yl)anilino]-6-(pyridin-2-ylamino)pyridazine-3-carboxamide

4-(3-carbamoyl-2-methylanilino)-N-methyl-6-(pyridin-2-ylamino)pyridazine-3-carboxamide;deuteriomethane;fluoromethane;N-methyl-4-[2-methyl-3-(1H-1,2,4-triazol-5-yl)anilino]-6-(pyridin-2-ylamino)pyridazine-3-carboxamide (PubChem CID 158289086) has the molecular formula C41H45FN16O3 and a molecular weight of 829.92 g/mol. Its IUPAC name is 4-(3-carbamoyl-2-methylanilino)-N-methyl-6-(pyridin-2-ylamino)pyridazine-3-carboxamide;deuteriomethane;fluoromethane;N-methyl-4-[2-methyl-3-(1H-1,2,4-triazol-5-yl)anilino]-6-(pyridin-2-ylamino)pyridazine-3-carboxamide.

Molecular Properties

Compound Name4-(3-carbamoyl-2-methylanilino)-N-methyl-6-(pyridin-2-ylamino)pyridazine-3-carboxamide;deuteriomethane;fluoromethane;N-methyl-4-[2-methyl-3-(1H-1,2,4-triazol-5-yl)anilino]-6-(pyridin-2-ylamino)pyridazine-3-carboxamide
PubChem CID158289086
Molecular FormulaC41H45FN16O3
Molecular Weight829.92 g/mol
Exact Mass829.39
IUPAC Name4-(3-carbamoyl-2-methylanilino)-N-methyl-6-(pyridin-2-ylamino)pyridazine-3-carboxamide;deuteriomethane;fluoromethane;N-methyl-4-[2-methyl-3-(1H-1,2,4-triazol-5-yl)anilino]-6-(pyridin-2-ylamino)pyridazine-3-carboxamide
SMILESCF.CNC(=O)c1nnc(Nc2ccccn2)cc1Nc1cccc(-c2ncn[nH]2)c1C.CNC(=O)c1nnc(Nc2ccccn2)cc1Nc1cccc(C(N)=O)c1C.[2H]C
InChIInChI=1S/C20H19N9O.C19H19N7O2.CH3F.CH4/c1-12-13(19-23-11-24-29-19)6-5-7-14(12)25-15-10-17(26-16-8-3-4-9-22-16)27-28-18(15)20(30)21-2;1-11-12(18(20)27)6-5-7-13(11)23-14-10-16(24-15-8-3-4-9-22-15)25-26-17(14)19(28)21-2;1-2;/h3-11H,1-2H3,(H,21,30)(H,23,24,29)(H2,22,25,26,27);3-10H,1-2H3,(H2,20,27)(H,21,28)(H2,22,23,24,25);1H3;1H4/i;;;1D
InChIKeyGLDHBVUGPMKILD-PBJKEDEQSA-N
XLogP6.16
TPSA268.32 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500829.92
LogP ≤ 56.16
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

Analyze 4-(3-carbamoyl-2-methylanilino)-N-methyl-6-(pyridin-2-ylamino)pyridazine-3-carboxamide;deuteriomethane;fluoromethane;N-methyl-4-[2-methyl-3-(1H-1,2,4-triazol-5-yl)anilino]-6-(pyridin-2-ylamino)pyridazine-3-carboxamide with MolForge

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Related Compounds

N-(2-Fluoro-5-(2-(4-methylpiperazin-1-yl)benzylcarbamoyl)phenyl)-7-(1-methyl-1H-pyrazol-5-yl)imidazo[1,2-a]pyridine-3-carboxamide
CID 71283192
N-(2-Fluoro-5-(2-(4-methylpiperazin-1-yl)benzylcarbamoyl)phenyl)-7-(1-methyl-1H-pyrazol-4-yl)imidazo[1,2-a]pyridine-3-carboxamide
CID 71283574
TRK degrader CG416
CID 146410659
4-methyl-N-[4-[[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]benzamide
CID 71455406
N-[2-fluoro-5-[[2-(4-methylpiperazin-1-yl)phenyl]methylcarbamoyl]phenyl]-7-(1H-pyrazol-5-yl)imidazo[1,2-a]pyridine-3-carboxamide
CID 134156672
3-phenyl-2-(4-((4-(5-(pyrimidin-2-yl)-4H-1,2,4-triazol-3-yl)piperidin-1-yl)methyl)phenyl)-1,6-naphthyridin-5(6H)-one
CID 11527102
N-isopropyl-2-(5-(isoquinolin-4-yl)-1H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzo[d]imidazole-4-carboxamide
CID 135497869
PROTAC CDK2/9 Degrader-1
CID 145925673
N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
CID 90655291
N-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]-4-oxo-4-[4-[4-[(5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]cyclohexyl]piperazin-1-yl]butanamide
CID 162650502
4-[[6-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-6-oxohexyl]amino]-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 162662408
N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]-4-oxo-4-[4-[4-[(5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]cyclohexyl]piperazin-1-yl]butanamide
CID 162670553

Frequently Asked Questions

What is the IUPAC name of 4-(3-carbamoyl-2-methylanilino)-N-methyl-6-(pyridin-2-ylamino)pyridazine-3-carboxamide;deuteriomethane;fluoromethane;N-methyl-4-[2-methyl-3-(1H-1,2,4-triazol-5-yl)anilino]-6-(pyridin-2-ylamino)pyridazine-3-carboxamide?
The IUPAC name of 4-(3-carbamoyl-2-methylanilino)-N-methyl-6-(pyridin-2-ylamino)pyridazine-3-carboxamide;deuteriomethane;fluoromethane;N-methyl-4-[2-methyl-3-(1H-1,2,4-triazol-5-yl)anilino]-6-(pyridin-2-ylamino)pyridazine-3-carboxamide (CID 158289086) is 4-(3-carbamoyl-2-methylanilino)-N-methyl-6-(pyridin-2-ylamino)pyridazine-3-carboxamide;deuteriomethane;fluoromethane;N-methyl-4-[2-methyl-3-(1H-1,2,4-triazol-5-yl)anilino]-6-(pyridin-2-ylamino)pyridazine-3-carboxamide.
What is the SMILES notation for 4-(3-carbamoyl-2-methylanilino)-N-methyl-6-(pyridin-2-ylamino)pyridazine-3-carboxamide;deuteriomethane;fluoromethane;N-methyl-4-[2-methyl-3-(1H-1,2,4-triazol-5-yl)anilino]-6-(pyridin-2-ylamino)pyridazine-3-carboxamide?
The canonical SMILES for 4-(3-carbamoyl-2-methylanilino)-N-methyl-6-(pyridin-2-ylamino)pyridazine-3-carboxamide;deuteriomethane;fluoromethane;N-methyl-4-[2-methyl-3-(1H-1,2,4-triazol-5-yl)anilino]-6-(pyridin-2-ylamino)pyridazine-3-carboxamide is CF.CNC(=O)c1nnc(Nc2ccccn2)cc1Nc1cccc(-c2ncn[nH]2)c1C.CNC(=O)c1nnc(Nc2ccccn2)cc1Nc1cccc(C(N)=O)c1C.[2H]C.
What is the InChIKey of 4-(3-carbamoyl-2-methylanilino)-N-methyl-6-(pyridin-2-ylamino)pyridazine-3-carboxamide;deuteriomethane;fluoromethane;N-methyl-4-[2-methyl-3-(1H-1,2,4-triazol-5-yl)anilino]-6-(pyridin-2-ylamino)pyridazine-3-carboxamide?
The InChIKey is GLDHBVUGPMKILD-PBJKEDEQSA-N. The full InChI is InChI=1S/C20H19N9O.C19H19N7O2.CH3F.CH4/c1-12-13(19-23-11-24-29-19)6-5-7-14(12)25-15-10-17(26-16-8-3-4-9-22-16)27-28-18(15)20(30)21-2;1-11-12(18(20)27)6-5-7-13(11)23-14-10-16(24-15-8-3-4-9-22-15)25-26-17(14)19(28)21-2;1-2;/h3-11H,1-2H3,(H,21,30)(H,23,24,29)(H2,22,25,26,27);3-10H,1-2H3,(H2,20,27)(H,21,28)(H2,22,23,24,25);1H3;1H4/i;;;1D.
What are the key properties of 4-(3-carbamoyl-2-methylanilino)-N-methyl-6-(pyridin-2-ylamino)pyridazine-3-carboxamide;deuteriomethane;fluoromethane;N-methyl-4-[2-methyl-3-(1H-1,2,4-triazol-5-yl)anilino]-6-(pyridin-2-ylamino)pyridazine-3-carboxamide?
4-(3-carbamoyl-2-methylanilino)-N-methyl-6-(pyridin-2-ylamino)pyridazine-3-carboxamide;deuteriomethane;fluoromethane;N-methyl-4-[2-methyl-3-(1H-1,2,4-triazol-5-yl)anilino]-6-(pyridin-2-ylamino)pyridazine-3-carboxamide has a molecular weight of 829.92 g/mol, XLogP of 6.16, 12 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-carbamoyl-2-methylanilino)-N-methyl-6-(pyridin-2-ylamino)pyridazine-3-carboxamide;deuteriomethane;fluoromethane;N-methyl-4-[2-methyl-3-(1H-1,2,4-triazol-5-yl)anilino]-6-(pyridin-2-ylamino)pyridazine-3-carboxamide is sourced from PubChem (CID 158289086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).