(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

C18H29F2N5O3 — CID 162729781

IUPAC(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
SMILESCOC(C)=O.Cc1nc(/C(N)=C(\CO)N(C)N)ccc1N1CCCC(F)(F)C1
InChIInChI=1S/C15H23F2N5O.C3H6O2/c1-10-12(22-7-3-6-15(16,17)9-22)5-4-11(20-10)14(18)13(8-23)21(2)19;1-3(4)5-2/h4-5,23H,3,6-9,18-19H2,1-2H3;1-2H3/b14-13-;
InChIKeyXQODZQVQJWTGMO-HPWRNOGASA-N
MW401.46 g/mol
LogP1.23
Rot. Bonds4

About (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

(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 (PubChem CID 162729781) has the molecular formula C18H29F2N5O3 and a molecular weight of 401.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162729781
Molecular FormulaC18H29F2N5O3
Molecular Weight401.46 g/mol
Exact Mass401.22
IUPAC Name(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
SMILESCOC(C)=O.Cc1nc(/C(N)=C(\CO)N(C)N)ccc1N1CCCC(F)(F)C1
InChIInChI=1S/C15H23F2N5O.C3H6O2/c1-10-12(22-7-3-6-15(16,17)9-22)5-4-11(20-10)14(18)13(8-23)21(2)19;1-3(4)5-2/h4-5,23H,3,6-9,18-19H2,1-2H3;1-2H3/b14-13-;
InChIKeyXQODZQVQJWTGMO-HPWRNOGASA-N
XLogP1.23
TPSA117.94 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 51.23
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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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COC(C)=O.Cc1nc(/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-methyl-2-pyridinyl]prop-2-en-1-ol;methyl acetate?
The InChIKey is XQODZQVQJWTGMO-HPWRNOGASA-N. The full InChI is InChI=1S/C15H23F2N5O.C3H6O2/c1-10-12(22-7-3-6-15(16,17)9-22)5-4-11(20-10)14(18)13(8-23)21(2)19;1-3(4)5-2/h4-5,23H,3,6-9,18-19H2,1-2H3;1-2H3/b14-13-;.
What are the key properties of (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?
(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 has a molecular weight of 401.46 g/mol, XLogP of 1.23, 4 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-methyl-2-pyridinyl]prop-2-en-1-ol;methyl acetate is sourced from PubChem (CID 162729781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).