N-[(Z)-2-[[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-methyl-2-pyridinyl]prop-2-enyl]-methylamino]ethenyl]-N-(2-methylpropyl)formamide;ethane;methyl acetate

C28H49F2N7O3 — CID 162729898

IUPACN-[(Z)-2-[[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-methyl-2-pyridinyl]prop-2-enyl]-methylamino]ethenyl]-N-(2-methylpropyl)formamide;ethane;methyl acetate
SMILESCC.COC(C)=O.Cc1nc(/C(N)=C(\CN(C)/C=C\N(C=O)CC(C)C)N(C)N)ccc1N1CCCC(F)(F)C1
InChIInChI=1S/C23H37F2N7O.C3H6O2.C2H6/c1-17(2)13-31(16-33)12-11-29(4)14-21(30(5)27)22(26)19-7-8-20(18(3)28-19)32-10-6-9-23(24,25)15-32;1-3(4)5-2;1-2/h7-8,11-12,16-17H,6,9-10,13-15,26-27H2,1-5H3;1-2H3;1-2H3/b12-11-,22-21-;;
InChIKeyFVJXCSLWGJXGAX-XEMNZITKSA-N
MW569.74 g/mol
LogP3.78
Rot. Bonds10

About N-[(Z)-2-[[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-methyl-2-pyridinyl]prop-2-enyl]-methylamino]ethenyl]-N-(2-methylpropyl)formamide;ethane;methyl acetate

N-[(Z)-2-[[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-methyl-2-pyridinyl]prop-2-enyl]-methylamino]ethenyl]-N-(2-methylpropyl)formamide;ethane;methyl acetate (PubChem CID 162729898) has the molecular formula C28H49F2N7O3 and a molecular weight of 569.74 g/mol. Its IUPAC name is N-[(Z)-2-[[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-methyl-2-pyridinyl]prop-2-enyl]-methylamino]ethenyl]-N-(2-methylpropyl)formamide;ethane;methyl acetate.

Molecular Properties

Compound NameN-[(Z)-2-[[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-methyl-2-pyridinyl]prop-2-enyl]-methylamino]ethenyl]-N-(2-methylpropyl)formamide;ethane;methyl acetate
PubChem CID162729898
Molecular FormulaC28H49F2N7O3
Molecular Weight569.74 g/mol
Exact Mass569.39
IUPAC NameN-[(Z)-2-[[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-methyl-2-pyridinyl]prop-2-enyl]-methylamino]ethenyl]-N-(2-methylpropyl)formamide;ethane;methyl acetate
SMILESCC.COC(C)=O.Cc1nc(/C(N)=C(\CN(C)/C=C\N(C=O)CC(C)C)N(C)N)ccc1N1CCCC(F)(F)C1
InChIInChI=1S/C23H37F2N7O.C3H6O2.C2H6/c1-17(2)13-31(16-33)12-11-29(4)14-21(30(5)27)22(26)19-7-8-20(18(3)28-19)32-10-6-9-23(24,25)15-32;1-3(4)5-2;1-2/h7-8,11-12,16-17H,6,9-10,13-15,26-27H2,1-5H3;1-2H3;1-2H3/b12-11-,22-21-;;
InChIKeyFVJXCSLWGJXGAX-XEMNZITKSA-N
XLogP3.78
TPSA121.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.74
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[(Z)-2-[[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-methyl-2-pyridinyl]prop-2-enyl]-methylamino]ethenyl]-N-(2-methylpropyl)formamide;ethane;methyl acetate with MolForge

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Related Compounds

Tert-butyl 4-[3-amino-6-(trifluoromethyl)pyridin-2-yl]piperidine-1-carboxylate
CID 66897402
3-amino-6-trifluoromethyl-3',6'-dihydro-2'H-[2,4']bipyridinyl-1'-carboxylic acid tert-butyl ester
CID 67043325
acetic acid;1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-methyl-2-pyridinyl]prop-2-enyl]-3-methylimidazolidin-2-one;methylcyclopropane
CID 162729697
acetic acid;1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-methyl-2-pyridinyl]prop-2-enyl]-3-(cyclopropylmethyl)imidazolidin-2-one
CID 162729701
acetaldehyde;(Z)-2-[amino(methyl)amino]-1-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]-3-methoxyprop-1-en-1-amine;ethane
CID 162729710
acetic acid;1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl]-4-(cyclopropylmethyl)-3-methylimidazolidin-2-one
CID 162729722
N-[(Z)-N-[[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl]-methylamino]-C-(cyclopropylmethyl)carbonimidoyl]-N-methylformamide;methyl acetate
CID 162729735
acetic acid;2-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-methyl-2-pyridinyl]prop-2-enyl]-5-propylpyridazin-3-one
CID 162729738
(Z)-2-[amino(methyl)amino]-1-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-1-ene-1,3-diamine;methyl acetate
CID 162729758
acetic acid;2-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl]-6-cyclopropylpyridazin-3-one
CID 162729769
acetic acid;1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl]-5-(cyclopropylmethyl)pyridin-2-one
CID 162729779
(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-methyl-2-pyridinyl]prop-2-en-1-ol;methyl acetate
CID 162729781

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-2-[[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-methyl-2-pyridinyl]prop-2-enyl]-methylamino]ethenyl]-N-(2-methylpropyl)formamide;ethane;methyl acetate?
The IUPAC name of N-[(Z)-2-[[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-methyl-2-pyridinyl]prop-2-enyl]-methylamino]ethenyl]-N-(2-methylpropyl)formamide;ethane;methyl acetate (CID 162729898) is N-[(Z)-2-[[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-methyl-2-pyridinyl]prop-2-enyl]-methylamino]ethenyl]-N-(2-methylpropyl)formamide;ethane;methyl acetate.
What is the SMILES notation for N-[(Z)-2-[[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-methyl-2-pyridinyl]prop-2-enyl]-methylamino]ethenyl]-N-(2-methylpropyl)formamide;ethane;methyl acetate?
The canonical SMILES for N-[(Z)-2-[[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-methyl-2-pyridinyl]prop-2-enyl]-methylamino]ethenyl]-N-(2-methylpropyl)formamide;ethane;methyl acetate is CC.COC(C)=O.Cc1nc(/C(N)=C(\CN(C)/C=C\N(C=O)CC(C)C)N(C)N)ccc1N1CCCC(F)(F)C1.
What is the InChIKey of N-[(Z)-2-[[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-methyl-2-pyridinyl]prop-2-enyl]-methylamino]ethenyl]-N-(2-methylpropyl)formamide;ethane;methyl acetate?
The InChIKey is FVJXCSLWGJXGAX-XEMNZITKSA-N. The full InChI is InChI=1S/C23H37F2N7O.C3H6O2.C2H6/c1-17(2)13-31(16-33)12-11-29(4)14-21(30(5)27)22(26)19-7-8-20(18(3)28-19)32-10-6-9-23(24,25)15-32;1-3(4)5-2;1-2/h7-8,11-12,16-17H,6,9-10,13-15,26-27H2,1-5H3;1-2H3;1-2H3/b12-11-,22-21-;;.
What are the key properties of N-[(Z)-2-[[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-methyl-2-pyridinyl]prop-2-enyl]-methylamino]ethenyl]-N-(2-methylpropyl)formamide;ethane;methyl acetate?
N-[(Z)-2-[[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-methyl-2-pyridinyl]prop-2-enyl]-methylamino]ethenyl]-N-(2-methylpropyl)formamide;ethane;methyl acetate has a molecular weight of 569.74 g/mol, XLogP of 3.78, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-2-[[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-methyl-2-pyridinyl]prop-2-enyl]-methylamino]ethenyl]-N-(2-methylpropyl)formamide;ethane;methyl acetate is sourced from PubChem (CID 162729898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).