6-(but-1-en-2-ylamino)pyridine-3-carbonitrile;difluoromethane;3-[(3,4-difluorophenyl)methylamino]propanamide

C21H25F4N5O — CID 156723908

IUPAC6-(but-1-en-2-ylamino)pyridine-3-carbonitrile;difluoromethane;3-[(3,4-difluorophenyl)methylamino]propanamide
SMILESC=C(CC)Nc1ccc(C#N)cn1.FCF.NC(=O)CCNCc1ccc(F)c(F)c1
InChIInChI=1S/C10H12F2N2O.C10H11N3.CH2F2/c11-8-2-1-7(5-9(8)12)6-14-4-3-10(13)15;1-3-8(2)13-10-5-4-9(6-11)7-12-10;2-1-3/h1-2,5,14H,3-4,6H2,(H2,13,15);4-5,7H,2-3H2,1H3,(H,12,13);1H2
InChIKeyGZMWUUSGRNPAHN-UHFFFAOYSA-N
MW439.46 g/mol
LogP4.10
Rot. Bonds8

About 6-(but-1-en-2-ylamino)pyridine-3-carbonitrile;difluoromethane;3-[(3,4-difluorophenyl)methylamino]propanamide

6-(but-1-en-2-ylamino)pyridine-3-carbonitrile;difluoromethane;3-[(3,4-difluorophenyl)methylamino]propanamide (PubChem CID 156723908) has the molecular formula C21H25F4N5O and a molecular weight of 439.46 g/mol. Its IUPAC name is 6-(but-1-en-2-ylamino)pyridine-3-carbonitrile;difluoromethane;3-[(3,4-difluorophenyl)methylamino]propanamide.

Molecular Properties

Compound Name6-(but-1-en-2-ylamino)pyridine-3-carbonitrile;difluoromethane;3-[(3,4-difluorophenyl)methylamino]propanamide
PubChem CID156723908
Molecular FormulaC21H25F4N5O
Molecular Weight439.46 g/mol
Exact Mass439.20
IUPAC Name6-(but-1-en-2-ylamino)pyridine-3-carbonitrile;difluoromethane;3-[(3,4-difluorophenyl)methylamino]propanamide
SMILESC=C(CC)Nc1ccc(C#N)cn1.FCF.NC(=O)CCNCc1ccc(F)c(F)c1
InChIInChI=1S/C10H12F2N2O.C10H11N3.CH2F2/c11-8-2-1-7(5-9(8)12)6-14-4-3-10(13)15;1-3-8(2)13-10-5-4-9(6-11)7-12-10;2-1-3/h1-2,5,14H,3-4,6H2,(H2,13,15);4-5,7H,2-3H2,1H3,(H,12,13);1H2
InChIKeyGZMWUUSGRNPAHN-UHFFFAOYSA-N
XLogP4.10
TPSA103.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.46
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-(but-1-en-2-ylamino)pyridine-3-carbonitrile;3-[1-(3,4-difluorophenyl)ethoxy]propanamide
CID 156724035
6-(but-1-en-2-ylamino)pyridine-3-carbonitrile;3-(1-phenylethylsulfanyl)propanamide
CID 156724227
6-(but-1-en-2-ylamino)pyridine-3-carbonitrile;2-[1-[5-(2,2,2-trifluoroethoxy)-3-pyridinyl]cyclobutyl]oxyacetamide
CID 156724315
2-[1-(2-bromo-5-methoxyphenyl)cyclopropyl]oxyacetamide;6-(but-1-en-2-ylamino)pyridine-3-carbonitrile
CID 156724020
1-(5-cyano-2-pyridinyl)-3-[(4-fluorophenyl)methyl]urea
CID 121004595
2-amino-N-[2-[4-chloro-2-[(5-cyano-2-pyridinyl)carbamoylamino]phenoxy]ethyl]-3-(4-chlorophenyl)propanamide
CID 143085126
methyl 3-[(3,4-difluorophenyl)methylamino]propanoate
CID 43088323
N-[(3,4-difluorophenyl)methyl]ethanamine
CID 24690340
2-chloro-N-(5-cyano-2-pyridinyl)acetamide
CID 44574293
3-[(3,4-difluorophenyl)methylamino]propyl butanoate
CID 82532984
3-[(3-cyano-4-methoxyphenyl)methylamino]propanamide
CID 65335970
N-(5-cyano-2-pyridinyl)-4-methylpentanamide
CID 55209976

Frequently Asked Questions

What is the IUPAC name of 6-(but-1-en-2-ylamino)pyridine-3-carbonitrile;difluoromethane;3-[(3,4-difluorophenyl)methylamino]propanamide?
The IUPAC name of 6-(but-1-en-2-ylamino)pyridine-3-carbonitrile;difluoromethane;3-[(3,4-difluorophenyl)methylamino]propanamide (CID 156723908) is 6-(but-1-en-2-ylamino)pyridine-3-carbonitrile;difluoromethane;3-[(3,4-difluorophenyl)methylamino]propanamide.
What is the SMILES notation for 6-(but-1-en-2-ylamino)pyridine-3-carbonitrile;difluoromethane;3-[(3,4-difluorophenyl)methylamino]propanamide?
The canonical SMILES for 6-(but-1-en-2-ylamino)pyridine-3-carbonitrile;difluoromethane;3-[(3,4-difluorophenyl)methylamino]propanamide is C=C(CC)Nc1ccc(C#N)cn1.FCF.NC(=O)CCNCc1ccc(F)c(F)c1.
What is the InChIKey of 6-(but-1-en-2-ylamino)pyridine-3-carbonitrile;difluoromethane;3-[(3,4-difluorophenyl)methylamino]propanamide?
The InChIKey is GZMWUUSGRNPAHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F2N2O.C10H11N3.CH2F2/c11-8-2-1-7(5-9(8)12)6-14-4-3-10(13)15;1-3-8(2)13-10-5-4-9(6-11)7-12-10;2-1-3/h1-2,5,14H,3-4,6H2,(H2,13,15);4-5,7H,2-3H2,1H3,(H,12,13);1H2.
What are the key properties of 6-(but-1-en-2-ylamino)pyridine-3-carbonitrile;difluoromethane;3-[(3,4-difluorophenyl)methylamino]propanamide?
6-(but-1-en-2-ylamino)pyridine-3-carbonitrile;difluoromethane;3-[(3,4-difluorophenyl)methylamino]propanamide has a molecular weight of 439.46 g/mol, XLogP of 4.10, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(but-1-en-2-ylamino)pyridine-3-carbonitrile;difluoromethane;3-[(3,4-difluorophenyl)methylamino]propanamide is sourced from PubChem (CID 156723908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).