1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl]-5-propan-2-ylpyridin-2-one

C24H34F2N6O — CID 162729949

IUPAC1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl]-5-propan-2-ylpyridin-2-one
SMILESCCc1nc(/C(N)=C(\Cn2cc(C(C)C)ccc2=O)N(C)N)ccc1N1CCCC(F)(F)C1
InChIInChI=1S/C24H34F2N6O/c1-5-18-20(31-12-6-11-24(25,26)15-31)9-8-19(29-18)23(27)21(30(4)28)14-32-13-17(16(2)3)7-10-22(32)33/h7-10,13,16H,5-6,11-12,14-15,27-28H2,1-4H3/b23-21-
InChIKeyYSZHAOWOPTVQQS-LNVKXUELSA-N
MW460.57 g/mol
LogP3.30
Rot. Bonds7

About 1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl]-5-propan-2-ylpyridin-2-one

1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl]-5-propan-2-ylpyridin-2-one (PubChem CID 162729949) has the molecular formula C24H34F2N6O and a molecular weight of 460.57 g/mol. Its IUPAC name is 1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl]-5-propan-2-ylpyridin-2-one.

Molecular Properties

Compound Name1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl]-5-propan-2-ylpyridin-2-one
PubChem CID162729949
Molecular FormulaC24H34F2N6O
Molecular Weight460.57 g/mol
Exact Mass460.28
IUPAC Name1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl]-5-propan-2-ylpyridin-2-one
SMILESCCc1nc(/C(N)=C(\Cn2cc(C(C)C)ccc2=O)N(C)N)ccc1N1CCCC(F)(F)C1
InChIInChI=1S/C24H34F2N6O/c1-5-18-20(31-12-6-11-24(25,26)15-31)9-8-19(29-18)23(27)21(30(4)28)14-32-13-17(16(2)3)7-10-22(32)33/h7-10,13,16H,5-6,11-12,14-15,27-28H2,1-4H3/b23-21-
InChIKeyYSZHAOWOPTVQQS-LNVKXUELSA-N
XLogP3.30
TPSA93.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.57
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl]-5-propan-2-ylpyridin-2-one?
The IUPAC name of 1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl]-5-propan-2-ylpyridin-2-one (CID 162729949) is 1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl]-5-propan-2-ylpyridin-2-one.
What is the SMILES notation for 1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl]-5-propan-2-ylpyridin-2-one?
The canonical SMILES for 1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl]-5-propan-2-ylpyridin-2-one is CCc1nc(/C(N)=C(\Cn2cc(C(C)C)ccc2=O)N(C)N)ccc1N1CCCC(F)(F)C1.
What is the InChIKey of 1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl]-5-propan-2-ylpyridin-2-one?
The InChIKey is YSZHAOWOPTVQQS-LNVKXUELSA-N. The full InChI is InChI=1S/C24H34F2N6O/c1-5-18-20(31-12-6-11-24(25,26)15-31)9-8-19(29-18)23(27)21(30(4)28)14-32-13-17(16(2)3)7-10-22(32)33/h7-10,13,16H,5-6,11-12,14-15,27-28H2,1-4H3/b23-21-.
What are the key properties of 1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl]-5-propan-2-ylpyridin-2-one?
1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl]-5-propan-2-ylpyridin-2-one has a molecular weight of 460.57 g/mol, XLogP of 3.30, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl]-5-propan-2-ylpyridin-2-one is sourced from PubChem (CID 162729949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).