1-[3-(difluoromethyl)-6-[N-ethenyl-2-methyl-5-(methylamino)-4-[[6-(1-methyl-2-oxopyrrolidin-3-yl)pyridazin-3-yl]amino]anilino]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile

C30H30F2N10O — CID 174350337

IUPAC1-[3-(difluoromethyl)-6-[N-ethenyl-2-methyl-5-(methylamino)-4-[[6-(1-methyl-2-oxopyrrolidin-3-yl)pyridazin-3-yl]amino]anilino]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile
SMILESC=CN(c1ccc(C(F)F)c(-n2nc(C#N)cc2C)n1)c1cc(NC)c(Nc2ccc(C3CCN(C)C3=O)nn2)cc1C
InChIInChI=1S/C30H30F2N10O/c1-6-41(27-10-7-21(28(31)32)29(36-27)42-18(3)14-19(16-33)39-42)25-15-23(34-4)24(13-17(25)2)35-26-9-8-22(37-38-26)20-11-12-40(5)30(20)43/h6-10,13-15,20,28,34H,1,11-12H2,2-5H3,(H,35,38)
InChIKeyMJYIMFOSYBGRQD-UHFFFAOYSA-N
MW584.64 g/mol
LogP5.50
Rot. Bonds9

About 1-[3-(difluoromethyl)-6-[N-ethenyl-2-methyl-5-(methylamino)-4-[[6-(1-methyl-2-oxopyrrolidin-3-yl)pyridazin-3-yl]amino]anilino]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile

1-[3-(difluoromethyl)-6-[N-ethenyl-2-methyl-5-(methylamino)-4-[[6-(1-methyl-2-oxopyrrolidin-3-yl)pyridazin-3-yl]amino]anilino]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile (PubChem CID 174350337) has the molecular formula C30H30F2N10O and a molecular weight of 584.64 g/mol. Its IUPAC name is 1-[3-(difluoromethyl)-6-[N-ethenyl-2-methyl-5-(methylamino)-4-[[6-(1-methyl-2-oxopyrrolidin-3-yl)pyridazin-3-yl]amino]anilino]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile.

Molecular Properties

Compound Name1-[3-(difluoromethyl)-6-[N-ethenyl-2-methyl-5-(methylamino)-4-[[6-(1-methyl-2-oxopyrrolidin-3-yl)pyridazin-3-yl]amino]anilino]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile
PubChem CID174350337
Molecular FormulaC30H30F2N10O
Molecular Weight584.64 g/mol
Exact Mass584.26
IUPAC Name1-[3-(difluoromethyl)-6-[N-ethenyl-2-methyl-5-(methylamino)-4-[[6-(1-methyl-2-oxopyrrolidin-3-yl)pyridazin-3-yl]amino]anilino]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile
SMILESC=CN(c1ccc(C(F)F)c(-n2nc(C#N)cc2C)n1)c1cc(NC)c(Nc2ccc(C3CCN(C)C3=O)nn2)cc1C
InChIInChI=1S/C30H30F2N10O/c1-6-41(27-10-7-21(28(31)32)29(36-27)42-18(3)14-19(16-33)39-42)25-15-23(34-4)24(13-17(25)2)35-26-9-8-22(37-38-26)20-11-12-40(5)30(20)43/h6-10,13-15,20,28,34H,1,11-12H2,2-5H3,(H,35,38)
InChIKeyMJYIMFOSYBGRQD-UHFFFAOYSA-N
XLogP5.50
TPSA127.89 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.64
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-[3-(difluoromethyl)-6-[N-ethenyl-2-methyl-5-(methylamino)-4-[[6-(1-methyl-2-oxopyrrolidin-3-yl)pyridazin-3-yl]amino]anilino]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-(difluoromethyl)-6-[5-[(6-methylpyridazin-3-yl)amino]-6-(oxetan-3-yloxy)benzimidazol-1-yl]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile
CID 171830712
1-[6-(3-amino-5-methylpyrazol-1-yl)-5-(difluoromethyl)-2-pyridinyl]-6-methoxy-N-[6-(1-methylpiperidin-4-yl)oxypyridazin-3-yl]benzimidazol-5-amine
CID 171830747
1-[3-ethyl-6-[6-[[6-[(3-methoxyazetidin-1-yl)methyl]pyridazin-3-yl]amino]pyrazolo[1,5-a]pyridin-3-yl]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile
CID 176675724
1-[3-[(1S)-1-hydroxyethyl]-6-[6-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile
CID 168991715
tert-butyl-[6-(1-methyl-2-oxopyrrolidin-3-yl)pyridazin-3-yl]carbamic acid
CID 178066836
1-[3-acetyl-6-[5-[[6-(difluoromethoxy)pyridazin-3-yl]amino]benzimidazol-1-yl]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile
CID 168991744
6-[(1-methyl-2-oxopyrrolidin-3-yl)amino]pyridine-2-carbonitrile
CID 103680905
1-[3-[(2S,4R)-4-fluoropyrrolidin-2-yl]-6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile
CID 176675310
2-[(1-methyl-2-oxopyrrolidin-3-yl)amino]pyrimidine-4-carbonitrile
CID 106256187
1-[3-(1-hydroxyethyl)-6-[5-[(2-methylpyrimidin-5-yl)amino]benzimidazol-1-yl]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile
CID 168991442
1-[6-[6-(4-ethylpiperazin-1-yl)pyrazolo[1,5-a]pyridin-3-yl]-3-(1-hydroxyethyl)-2-pyridinyl]-5-methylpyrazole-3-carbonitrile
CID 178171501
1-[6-[6-[2-(dimethylamino)ethoxy]-5-[[(2E,4Z)-5-(methylideneamino)hexa-2,4-dien-2-yl]amino]benzimidazol-1-yl]-3-(1-hydroxyethyl)-2-pyridinyl]-5-methylpyrazole-3-carbonitrile
CID 168992009

Frequently Asked Questions

What is the IUPAC name of 1-[3-(difluoromethyl)-6-[N-ethenyl-2-methyl-5-(methylamino)-4-[[6-(1-methyl-2-oxopyrrolidin-3-yl)pyridazin-3-yl]amino]anilino]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile?
The IUPAC name of 1-[3-(difluoromethyl)-6-[N-ethenyl-2-methyl-5-(methylamino)-4-[[6-(1-methyl-2-oxopyrrolidin-3-yl)pyridazin-3-yl]amino]anilino]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile (CID 174350337) is 1-[3-(difluoromethyl)-6-[N-ethenyl-2-methyl-5-(methylamino)-4-[[6-(1-methyl-2-oxopyrrolidin-3-yl)pyridazin-3-yl]amino]anilino]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile.
What is the SMILES notation for 1-[3-(difluoromethyl)-6-[N-ethenyl-2-methyl-5-(methylamino)-4-[[6-(1-methyl-2-oxopyrrolidin-3-yl)pyridazin-3-yl]amino]anilino]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile?
The canonical SMILES for 1-[3-(difluoromethyl)-6-[N-ethenyl-2-methyl-5-(methylamino)-4-[[6-(1-methyl-2-oxopyrrolidin-3-yl)pyridazin-3-yl]amino]anilino]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile is C=CN(c1ccc(C(F)F)c(-n2nc(C#N)cc2C)n1)c1cc(NC)c(Nc2ccc(C3CCN(C)C3=O)nn2)cc1C.
What is the InChIKey of 1-[3-(difluoromethyl)-6-[N-ethenyl-2-methyl-5-(methylamino)-4-[[6-(1-methyl-2-oxopyrrolidin-3-yl)pyridazin-3-yl]amino]anilino]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile?
The InChIKey is MJYIMFOSYBGRQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F2N10O/c1-6-41(27-10-7-21(28(31)32)29(36-27)42-18(3)14-19(16-33)39-42)25-15-23(34-4)24(13-17(25)2)35-26-9-8-22(37-38-26)20-11-12-40(5)30(20)43/h6-10,13-15,20,28,34H,1,11-12H2,2-5H3,(H,35,38).
What are the key properties of 1-[3-(difluoromethyl)-6-[N-ethenyl-2-methyl-5-(methylamino)-4-[[6-(1-methyl-2-oxopyrrolidin-3-yl)pyridazin-3-yl]amino]anilino]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile?
1-[3-(difluoromethyl)-6-[N-ethenyl-2-methyl-5-(methylamino)-4-[[6-(1-methyl-2-oxopyrrolidin-3-yl)pyridazin-3-yl]amino]anilino]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile has a molecular weight of 584.64 g/mol, XLogP of 5.50, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(difluoromethyl)-6-[N-ethenyl-2-methyl-5-(methylamino)-4-[[6-(1-methyl-2-oxopyrrolidin-3-yl)pyridazin-3-yl]amino]anilino]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile is sourced from PubChem (CID 174350337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).