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

C19H31F2N5O3 — CID 162730038

IUPAC(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-en-1-ol;methyl acetate
SMILESCCc1nc(/C(N)=C(\CO)N(C)N)ccc1N1CCCC(F)(F)C1.COC(C)=O
InChIInChI=1S/C16H25F2N5O.C3H6O2/c1-3-11-13(23-8-4-7-16(17,18)10-23)6-5-12(21-11)15(19)14(9-24)22(2)20;1-3(4)5-2/h5-6,24H,3-4,7-10,19-20H2,1-2H3;1-2H3/b15-14-;
InChIKeyCVECUIGHURQGLC-BGWNKZQTSA-N
MW415.49 g/mol
LogP1.48
Rot. Bonds5

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

(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-en-1-ol;methyl acetate (PubChem CID 162730038) has the molecular formula C19H31F2N5O3 and a molecular weight of 415.49 g/mol. Its IUPAC name is (Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-en-1-ol;methyl acetate.

Molecular Properties

Compound Name(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-en-1-ol;methyl acetate
PubChem CID162730038
Molecular FormulaC19H31F2N5O3
Molecular Weight415.49 g/mol
Exact Mass415.24
IUPAC Name(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-en-1-ol;methyl acetate
SMILESCCc1nc(/C(N)=C(\CO)N(C)N)ccc1N1CCCC(F)(F)C1.COC(C)=O
InChIInChI=1S/C16H25F2N5O.C3H6O2/c1-3-11-13(23-8-4-7-16(17,18)10-23)6-5-12(21-11)15(19)14(9-24)22(2)20;1-3(4)5-2/h5-6,24H,3-4,7-10,19-20H2,1-2H3;1-2H3/b15-14-;
InChIKeyCVECUIGHURQGLC-BGWNKZQTSA-N
XLogP1.48
TPSA117.94 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 51.48
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
(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
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

Frequently Asked Questions

What is the IUPAC name of (Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-en-1-ol;methyl acetate?
The IUPAC name of (Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-en-1-ol;methyl acetate (CID 162730038) is (Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-en-1-ol;methyl acetate.
What is the SMILES notation for (Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-en-1-ol;methyl acetate?
The canonical SMILES for (Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-en-1-ol;methyl acetate is CCc1nc(/C(N)=C(\CO)N(C)N)ccc1N1CCCC(F)(F)C1.COC(C)=O.
What is the InChIKey of (Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-en-1-ol;methyl acetate?
The InChIKey is CVECUIGHURQGLC-BGWNKZQTSA-N. The full InChI is InChI=1S/C16H25F2N5O.C3H6O2/c1-3-11-13(23-8-4-7-16(17,18)10-23)6-5-12(21-11)15(19)14(9-24)22(2)20;1-3(4)5-2/h5-6,24H,3-4,7-10,19-20H2,1-2H3;1-2H3/b15-14-;.
What are the key properties of (Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-en-1-ol;methyl acetate?
(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-en-1-ol;methyl acetate has a molecular weight of 415.49 g/mol, XLogP of 1.48, 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-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-en-1-ol;methyl acetate is sourced from PubChem (CID 162730038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).