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

C16H25F2N5O — CID 162729805

IUPAC(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-en-1-ol
SMILESCCc1nc(/C(N)=C(\CO)N(C)N)ccc1N1CCCC(F)(F)C1
InChIInChI=1S/C16H25F2N5O/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/h5-6,24H,3-4,7-10,19-20H2,1-2H3/b15-14-
InChIKeyMJABAHKGOGEEGZ-PFONDFGASA-N
MW341.41 g/mol
LogP1.30
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

(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-en-1-ol (PubChem CID 162729805) has the molecular formula C16H25F2N5O and a molecular weight of 341.41 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.

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
PubChem CID162729805
Molecular FormulaC16H25F2N5O
Molecular Weight341.41 g/mol
Exact Mass341.20
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
SMILESCCc1nc(/C(N)=C(\CO)N(C)N)ccc1N1CCCC(F)(F)C1
InChIInChI=1S/C16H25F2N5O/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/h5-6,24H,3-4,7-10,19-20H2,1-2H3/b15-14-
InChIKeyMJABAHKGOGEEGZ-PFONDFGASA-N
XLogP1.30
TPSA91.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-ethyl-2-pyridinyl]prop-2-en-1-ol?
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 (CID 162729805) is (Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-en-1-ol.
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?
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 is 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?
The InChIKey is MJABAHKGOGEEGZ-PFONDFGASA-N. The full InChI is InChI=1S/C16H25F2N5O/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/h5-6,24H,3-4,7-10,19-20H2,1-2H3/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?
(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-en-1-ol has a molecular weight of 341.41 g/mol, XLogP of 1.30, 5 rotatable bonds, 3 hydrogen bond donors, and 6 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 is sourced from PubChem (CID 162729805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).