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

C26H34F2N8O3 — CID 162729724

IUPACacetic acid;1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl]-5-pyrazol-1-ylpyridin-2-one
SMILESCC(=O)O.CCc1nc(/C(N)=C(\Cn2cc(-n3cccn3)ccc2=O)N(C)N)ccc1N1CCCC(F)(F)C1
InChIInChI=1S/C24H30F2N8O.C2H4O2/c1-3-18-20(32-12-4-10-24(25,26)16-32)8-7-19(30-18)23(27)21(31(2)28)15-33-14-17(6-9-22(33)35)34-13-5-11-29-34;1-2(3)4/h5-9,11,13-14H,3-4,10,12,15-16,27-28H2,1-2H3;1H3,(H,3,4)/b23-21-;
InChIKeyBPXGPWXXODDSSL-VZXGSGAOSA-N
MW544.61 g/mol
LogP2.45
Rot. Bonds7

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

acetic acid;1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl]-5-pyrazol-1-ylpyridin-2-one (PubChem CID 162729724) has the molecular formula C26H34F2N8O3 and a molecular weight of 544.61 g/mol. Its IUPAC name is acetic acid;1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl]-5-pyrazol-1-ylpyridin-2-one.

Molecular Properties

Compound Nameacetic acid;1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl]-5-pyrazol-1-ylpyridin-2-one
PubChem CID162729724
Molecular FormulaC26H34F2N8O3
Molecular Weight544.61 g/mol
Exact Mass544.27
IUPAC Nameacetic acid;1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl]-5-pyrazol-1-ylpyridin-2-one
SMILESCC(=O)O.CCc1nc(/C(N)=C(\Cn2cc(-n3cccn3)ccc2=O)N(C)N)ccc1N1CCCC(F)(F)C1
InChIInChI=1S/C24H30F2N8O.C2H4O2/c1-3-18-20(32-12-4-10-24(25,26)16-32)8-7-19(30-18)23(27)21(31(2)28)15-33-14-17(6-9-22(33)35)34-13-5-11-29-34;1-2(3)4/h5-9,11,13-14H,3-4,10,12,15-16,27-28H2,1-2H3;1H3,(H,3,4)/b23-21-;
InChIKeyBPXGPWXXODDSSL-VZXGSGAOSA-N
XLogP2.45
TPSA148.53 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.61
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze acetic acid;1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl]-5-pyrazol-1-ylpyridin-2-one with MolForge

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Related Compounds

2-[bis(pyridin-2-ylmethyl)amino]-N-[(5-methyl-2-phenyltriazol-4-yl)methyl]acetamide;2,2,2-trifluoroacetic acid
CID 91800538
2-(7-((2S,5R)-4-(1-(5-fluoropyridin-2-yl)ethyl)-2,5-dimethylpiperazin-1-yl)-4-methyl-5-oxo-4,5-dihydro-2H-pyrazolo[4,3-b]pyridin-2-yl)acetonitrile
CID 172636833
2-(7-((2S,5R)-2,5-diethyl-4-(1-(5-fluoropyridin-2-yl)ethyl)piperazin-1-yl)-4-methyl-5-oxo-4,5-dihydro-2H-pyrazolo[4,3-b]pyridin-2-yl)acetonitrile
CID 172636876
2-[7-[(2S,5R)-2,5-diethyl-4-[(1R)-1-(5-fluoro-2-pyridinyl)ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
CID 172636877
2-[7-[(2S,5R)-2,5-diethyl-4-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
CID 172636878
2-(7-((2S,5R)-4-(1-(3,5-difluoropyridin-2-yl)ethyl)-2,5-diethylpiperazin-1-yl)-4-methyl-5-oxo-4,5-dihydro-2H-pyrazolo[4,3-b]pyridin-2-yl)acetonitrile
CID 172636951
2-[7-[(2S,5R)-4-[1-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]-2,5-diethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
CID 176064064
2-[7-[(2S,5R)-2,5-diethyl-4-[1-[6-methyl-5-(trifluoromethyl)-2-pyridinyl]ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
CID 177310045
tert-butyl-[(1R)-1-[4-[1-(difluoromethyl)-4-(2-methylbut-3-enoylamino)pyrazol-5-yl]-2-pyridinyl]but-3-enyl]carbamic acid
CID 121248911
tert-butyl-[(1S)-1-[2-[1-(difluoromethyl)-4-[[(2R)-2-methylbut-3-enoyl]amino]pyrazol-5-yl]-4-pyridinyl]but-3-enyl]carbamic acid
CID 121249007
tert-butyl-[(1S)-1-[2-[1-(difluoromethyl)-4-(2-methylbut-3-enoylamino)pyrazol-5-yl]-4-pyridinyl]but-3-enyl]carbamic acid
CID 121249009
tert-butyl-[(1S)-1-[4-[1-(difluoromethyl)-4-(2-methylbut-3-enoylamino)pyrazol-5-yl]-2-pyridinyl]but-3-enyl]carbamic acid
CID 121249038

Frequently Asked Questions

What is the IUPAC name of acetic acid;1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl]-5-pyrazol-1-ylpyridin-2-one?
The IUPAC name of acetic acid;1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl]-5-pyrazol-1-ylpyridin-2-one (CID 162729724) is acetic acid;1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl]-5-pyrazol-1-ylpyridin-2-one.
What is the SMILES notation for acetic acid;1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl]-5-pyrazol-1-ylpyridin-2-one?
The canonical SMILES for acetic acid;1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl]-5-pyrazol-1-ylpyridin-2-one is CC(=O)O.CCc1nc(/C(N)=C(\Cn2cc(-n3cccn3)ccc2=O)N(C)N)ccc1N1CCCC(F)(F)C1.
What is the InChIKey of acetic acid;1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl]-5-pyrazol-1-ylpyridin-2-one?
The InChIKey is BPXGPWXXODDSSL-VZXGSGAOSA-N. The full InChI is InChI=1S/C24H30F2N8O.C2H4O2/c1-3-18-20(32-12-4-10-24(25,26)16-32)8-7-19(30-18)23(27)21(31(2)28)15-33-14-17(6-9-22(33)35)34-13-5-11-29-34;1-2(3)4/h5-9,11,13-14H,3-4,10,12,15-16,27-28H2,1-2H3;1H3,(H,3,4)/b23-21-;.
What are the key properties of acetic acid;1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl]-5-pyrazol-1-ylpyridin-2-one?
acetic acid;1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl]-5-pyrazol-1-ylpyridin-2-one has a molecular weight of 544.61 g/mol, XLogP of 2.45, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl]-5-pyrazol-1-ylpyridin-2-one is sourced from PubChem (CID 162729724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).