(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

C23H43F2N5O2 — CID 162729804

IUPAC(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
SMILESCC.CC.CC(C)=O.CCc1nc(/C(N)=C(\CO)N(C)N)ccc1N1CCCC(F)(F)C1
InChIInChI=1S/C16H25F2N5O.C3H6O.2C2H6/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(2)4;2*1-2/h5-6,24H,3-4,7-10,19-20H2,1-2H3;1-2H3;2*1-2H3/b15-14-;;;
InChIKeyODXAPHQVVUEWFO-VBPHADAZSA-N
MW459.63 g/mol
LogP3.95
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;ethane;propan-2-one

(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 (PubChem CID 162729804) has the molecular formula C23H43F2N5O2 and a molecular weight of 459.63 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;ethane;propan-2-one.

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;ethane;propan-2-one
PubChem CID162729804
Molecular FormulaC23H43F2N5O2
Molecular Weight459.63 g/mol
Exact Mass459.34
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;ethane;propan-2-one
SMILESCC.CC.CC(C)=O.CCc1nc(/C(N)=C(\CO)N(C)N)ccc1N1CCCC(F)(F)C1
InChIInChI=1S/C16H25F2N5O.C3H6O.2C2H6/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(2)4;2*1-2/h5-6,24H,3-4,7-10,19-20H2,1-2H3;1-2H3;2*1-2H3/b15-14-;;;
InChIKeyODXAPHQVVUEWFO-VBPHADAZSA-N
XLogP3.95
TPSA108.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.63
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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 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

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
(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
acetaldehyde;3-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enoxy]-1-propylpyridin-4-one;ethane;methoxymethane
CID 162729832
acetaldehyde;N-[1-[[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl]-methylamino]-3-cyclopropylpropan-2-yl]formamide;methanol
CID 162729876
[(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
acetaldehyde;(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-methyl-2-pyridinyl]prop-2-en-1-ol;ethane;methoxymethane
CID 162729914
3-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enoxy]-1-methyl-5-propylpyrazin-2-one;ethane;formic acid
CID 162729917

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;ethane;propan-2-one?
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;ethane;propan-2-one (CID 162729804) is (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.
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;ethane;propan-2-one?
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;ethane;propan-2-one is CC.CC.CC(C)=O.CCc1nc(/C(N)=C(\CO)N(C)N)ccc1N1CCCC(F)(F)C1.
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;ethane;propan-2-one?
The InChIKey is ODXAPHQVVUEWFO-VBPHADAZSA-N. The full InChI is InChI=1S/C16H25F2N5O.C3H6O.2C2H6/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(2)4;2*1-2/h5-6,24H,3-4,7-10,19-20H2,1-2H3;1-2H3;2*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;ethane;propan-2-one?
(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 has a molecular weight of 459.63 g/mol, XLogP of 3.95, 5 rotatable bonds, 3 hydrogen bond donors, and 7 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;ethane;propan-2-one is sourced from PubChem (CID 162729804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).