(Z)-3-amino-2-[amino(methyl)amino]-3-[5-piperidin-1-yl-6-(trifluoromethyl)-2-pyridinyl]prop-2-en-1-ol;ethyl acetate

C19H30F3N5O3 — CID 162729807

IUPAC(Z)-3-amino-2-[amino(methyl)amino]-3-[5-piperidin-1-yl-6-(trifluoromethyl)-2-pyridinyl]prop-2-en-1-ol;ethyl acetate
SMILESCCOC(C)=O.CN(N)/C(CO)=C(\N)c1ccc(N2CCCCC2)c(C(F)(F)F)n1
InChIInChI=1S/C15H22F3N5O.C4H8O2/c1-22(20)12(9-24)13(19)10-5-6-11(14(21-10)15(16,17)18)23-7-3-2-4-8-23;1-3-6-4(2)5/h5-6,24H,2-4,7-9,19-20H2,1H3;3H2,1-2H3/b13-12-;
InChIKeyUQWYWQJWSAPTFE-USGGBSEESA-N
MW433.48 g/mol
LogP2.09
Rot. Bonds5

About (Z)-3-amino-2-[amino(methyl)amino]-3-[5-piperidin-1-yl-6-(trifluoromethyl)-2-pyridinyl]prop-2-en-1-ol;ethyl acetate

(Z)-3-amino-2-[amino(methyl)amino]-3-[5-piperidin-1-yl-6-(trifluoromethyl)-2-pyridinyl]prop-2-en-1-ol;ethyl acetate (PubChem CID 162729807) has the molecular formula C19H30F3N5O3 and a molecular weight of 433.48 g/mol. Its IUPAC name is (Z)-3-amino-2-[amino(methyl)amino]-3-[5-piperidin-1-yl-6-(trifluoromethyl)-2-pyridinyl]prop-2-en-1-ol;ethyl acetate.

Molecular Properties

Compound Name(Z)-3-amino-2-[amino(methyl)amino]-3-[5-piperidin-1-yl-6-(trifluoromethyl)-2-pyridinyl]prop-2-en-1-ol;ethyl acetate
PubChem CID162729807
Molecular FormulaC19H30F3N5O3
Molecular Weight433.48 g/mol
Exact Mass433.23
IUPAC Name(Z)-3-amino-2-[amino(methyl)amino]-3-[5-piperidin-1-yl-6-(trifluoromethyl)-2-pyridinyl]prop-2-en-1-ol;ethyl acetate
SMILESCCOC(C)=O.CN(N)/C(CO)=C(\N)c1ccc(N2CCCCC2)c(C(F)(F)F)n1
InChIInChI=1S/C15H22F3N5O.C4H8O2/c1-22(20)12(9-24)13(19)10-5-6-11(14(21-10)15(16,17)18)23-7-3-2-4-8-23;1-3-6-4(2)5/h5-6,24H,2-4,7-9,19-20H2,1H3;3H2,1-2H3/b13-12-;
InChIKeyUQWYWQJWSAPTFE-USGGBSEESA-N
XLogP2.09
TPSA117.94 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.48
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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
(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;[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl] N'-[amino(cyclopropylmethyl)amino]carbamimidate
CID 162729765
(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
(Z,4Z)-4-[[[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-piperidin-1-yl-6-(trifluoromethyl)-2-pyridinyl]prop-2-enyl]-methylamino]methylidene]hept-2-enal;formic acid;propane
CID 162729783
acetic acid;(Z)-3-[amino-[(Z)-2-amino-3-cyclopropylprop-1-enyl]amino]-2-[amino(methyl)amino]-1-[5-(3,3-difluoropiperidin-1-yl)-6-methyl-2-pyridinyl]prop-1-en-1-amine
CID 162729800
(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-en-1-ol;ethane;propan-2-one
CID 162729804
(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-en-1-ol
CID 162729805
3-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enoxy]-1-propylpyridazin-4-one;ethane;methyl acetate;propane
CID 162729851
[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl] N-[(Z)-1-(dimethylamino)pent-1-en-2-yl]-2-oxoethanimidate;ethane;formic acid
CID 162729878
ethyl 2-[1-[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-hydroxyprop-1-enyl]-2-ethyl-4-fluoro-3-pyridinyl]piperidin-3-yl]acetate
CID 162729888
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

Frequently Asked Questions

What is the IUPAC name of (Z)-3-amino-2-[amino(methyl)amino]-3-[5-piperidin-1-yl-6-(trifluoromethyl)-2-pyridinyl]prop-2-en-1-ol;ethyl acetate?
The IUPAC name of (Z)-3-amino-2-[amino(methyl)amino]-3-[5-piperidin-1-yl-6-(trifluoromethyl)-2-pyridinyl]prop-2-en-1-ol;ethyl acetate (CID 162729807) is (Z)-3-amino-2-[amino(methyl)amino]-3-[5-piperidin-1-yl-6-(trifluoromethyl)-2-pyridinyl]prop-2-en-1-ol;ethyl acetate.
What is the SMILES notation for (Z)-3-amino-2-[amino(methyl)amino]-3-[5-piperidin-1-yl-6-(trifluoromethyl)-2-pyridinyl]prop-2-en-1-ol;ethyl acetate?
The canonical SMILES for (Z)-3-amino-2-[amino(methyl)amino]-3-[5-piperidin-1-yl-6-(trifluoromethyl)-2-pyridinyl]prop-2-en-1-ol;ethyl acetate is CCOC(C)=O.CN(N)/C(CO)=C(\N)c1ccc(N2CCCCC2)c(C(F)(F)F)n1.
What is the InChIKey of (Z)-3-amino-2-[amino(methyl)amino]-3-[5-piperidin-1-yl-6-(trifluoromethyl)-2-pyridinyl]prop-2-en-1-ol;ethyl acetate?
The InChIKey is UQWYWQJWSAPTFE-USGGBSEESA-N. The full InChI is InChI=1S/C15H22F3N5O.C4H8O2/c1-22(20)12(9-24)13(19)10-5-6-11(14(21-10)15(16,17)18)23-7-3-2-4-8-23;1-3-6-4(2)5/h5-6,24H,2-4,7-9,19-20H2,1H3;3H2,1-2H3/b13-12-;.
What are the key properties of (Z)-3-amino-2-[amino(methyl)amino]-3-[5-piperidin-1-yl-6-(trifluoromethyl)-2-pyridinyl]prop-2-en-1-ol;ethyl acetate?
(Z)-3-amino-2-[amino(methyl)amino]-3-[5-piperidin-1-yl-6-(trifluoromethyl)-2-pyridinyl]prop-2-en-1-ol;ethyl acetate has a molecular weight of 433.48 g/mol, XLogP of 2.09, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-amino-2-[amino(methyl)amino]-3-[5-piperidin-1-yl-6-(trifluoromethyl)-2-pyridinyl]prop-2-en-1-ol;ethyl acetate is sourced from PubChem (CID 162729807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).