[3-amino-4-[amino-(3-fluoro-2-pyridinyl)amino]-2-methyl-2H-pyridin-1-yl]-[3-(1,1-difluoroethyl)-2-methylphenyl]methanone

C21H22F3N5O — CID 144720535

IUPAC[3-amino-4-[amino-(3-fluoro-2-pyridinyl)amino]-2-methyl-2H-pyridin-1-yl]-[3-(1,1-difluoroethyl)-2-methylphenyl]methanone
SMILESCc1c(C(=O)N2C=CC(N(N)c3ncccc3F)=C(N)C2C)cccc1C(C)(F)F
InChIInChI=1S/C21H22F3N5O/c1-12-14(6-4-7-15(12)21(3,23)24)20(30)28-11-9-17(18(25)13(28)2)29(26)19-16(22)8-5-10-27-19/h4-11,13H,25-26H2,1-3H3
InChIKeyVGSJOMNQFKTUED-UHFFFAOYSA-N
MW417.44 g/mol
LogP3.55
Rot. Bonds4

About [3-amino-4-[amino-(3-fluoro-2-pyridinyl)amino]-2-methyl-2H-pyridin-1-yl]-[3-(1,1-difluoroethyl)-2-methylphenyl]methanone

[3-amino-4-[amino-(3-fluoro-2-pyridinyl)amino]-2-methyl-2H-pyridin-1-yl]-[3-(1,1-difluoroethyl)-2-methylphenyl]methanone (PubChem CID 144720535) has the molecular formula C21H22F3N5O and a molecular weight of 417.44 g/mol. Its IUPAC name is [3-amino-4-[amino-(3-fluoro-2-pyridinyl)amino]-2-methyl-2H-pyridin-1-yl]-[3-(1,1-difluoroethyl)-2-methylphenyl]methanone.

Molecular Properties

Compound Name[3-amino-4-[amino-(3-fluoro-2-pyridinyl)amino]-2-methyl-2H-pyridin-1-yl]-[3-(1,1-difluoroethyl)-2-methylphenyl]methanone
PubChem CID144720535
Molecular FormulaC21H22F3N5O
Molecular Weight417.44 g/mol
Exact Mass417.18
IUPAC Name[3-amino-4-[amino-(3-fluoro-2-pyridinyl)amino]-2-methyl-2H-pyridin-1-yl]-[3-(1,1-difluoroethyl)-2-methylphenyl]methanone
SMILESCc1c(C(=O)N2C=CC(N(N)c3ncccc3F)=C(N)C2C)cccc1C(C)(F)F
InChIInChI=1S/C21H22F3N5O/c1-12-14(6-4-7-15(12)21(3,23)24)20(30)28-11-9-17(18(25)13(28)2)29(26)19-16(22)8-5-10-27-19/h4-11,13H,25-26H2,1-3H3
InChIKeyVGSJOMNQFKTUED-UHFFFAOYSA-N
XLogP3.55
TPSA88.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [3-amino-4-[amino-(3-fluoro-2-pyridinyl)amino]-2-methyl-2H-pyridin-1-yl]-[3-(1,1-difluoroethyl)-2-methylphenyl]methanone 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

Imnopitant
CID 9808518
3-(2-(6-aminopyridin-3-yl)ethynyl)-4-methyl-N-(3-(trifluoromethyl)phenyl)benzamide
CID 16109023
4-[(3-{[4-(Pyridin-2-yl)piperazin-1-yl]carbonyl}phenyl)methyl]-1,2-dihydrophthalazin-1-one
CID 25132613
4-[(4-Fluoro-3-{[4-(pyridin-2-yl)piperazin-1-yl]carbonyl}phenyl)methyl]-1,2-dihydrophthalazin-1-one
CID 25132952
8-[[4-fluoro-3-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one
CID 25117637
Phenylcarbonyl piperazine, 3
CID 2741589
3-[2-(6-acetamido-3-pyridinyl)ethynyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 46911110
4-[[3,4-difluoro-5-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 145949586
2-[4-[2,3-difluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 145951891
(3,4-Dimethylphenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 888130
(3,5-Dimethylphenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 912542
2-methyl-N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzamide
CID 4044164

Frequently Asked Questions

What is the IUPAC name of [3-amino-4-[amino-(3-fluoro-2-pyridinyl)amino]-2-methyl-2H-pyridin-1-yl]-[3-(1,1-difluoroethyl)-2-methylphenyl]methanone?
The IUPAC name of [3-amino-4-[amino-(3-fluoro-2-pyridinyl)amino]-2-methyl-2H-pyridin-1-yl]-[3-(1,1-difluoroethyl)-2-methylphenyl]methanone (CID 144720535) is [3-amino-4-[amino-(3-fluoro-2-pyridinyl)amino]-2-methyl-2H-pyridin-1-yl]-[3-(1,1-difluoroethyl)-2-methylphenyl]methanone.
What is the SMILES notation for [3-amino-4-[amino-(3-fluoro-2-pyridinyl)amino]-2-methyl-2H-pyridin-1-yl]-[3-(1,1-difluoroethyl)-2-methylphenyl]methanone?
The canonical SMILES for [3-amino-4-[amino-(3-fluoro-2-pyridinyl)amino]-2-methyl-2H-pyridin-1-yl]-[3-(1,1-difluoroethyl)-2-methylphenyl]methanone is Cc1c(C(=O)N2C=CC(N(N)c3ncccc3F)=C(N)C2C)cccc1C(C)(F)F.
What is the InChIKey of [3-amino-4-[amino-(3-fluoro-2-pyridinyl)amino]-2-methyl-2H-pyridin-1-yl]-[3-(1,1-difluoroethyl)-2-methylphenyl]methanone?
The InChIKey is VGSJOMNQFKTUED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5O/c1-12-14(6-4-7-15(12)21(3,23)24)20(30)28-11-9-17(18(25)13(28)2)29(26)19-16(22)8-5-10-27-19/h4-11,13H,25-26H2,1-3H3.
What are the key properties of [3-amino-4-[amino-(3-fluoro-2-pyridinyl)amino]-2-methyl-2H-pyridin-1-yl]-[3-(1,1-difluoroethyl)-2-methylphenyl]methanone?
[3-amino-4-[amino-(3-fluoro-2-pyridinyl)amino]-2-methyl-2H-pyridin-1-yl]-[3-(1,1-difluoroethyl)-2-methylphenyl]methanone has a molecular weight of 417.44 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-4-[amino-(3-fluoro-2-pyridinyl)amino]-2-methyl-2H-pyridin-1-yl]-[3-(1,1-difluoroethyl)-2-methylphenyl]methanone is sourced from PubChem (CID 144720535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).