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-cyclopropyl-4-methylpyridin-2-one

C27H38F2N6O3 — CID 162729881

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-cyclopropyl-4-methylpyridin-2-one
SMILESCC(=O)O.CCc1nc(/C(N)=C(\Cn2cc(C3CC3)c(C)cc2=O)N(C)N)ccc1N1CCCC(F)(F)C1
InChIInChI=1S/C25H34F2N6O.C2H4O2/c1-4-19-21(32-11-5-10-25(26,27)15-32)9-8-20(30-19)24(28)22(31(3)29)14-33-13-18(17-6-7-17)16(2)12-23(33)34;1-2(3)4/h8-9,12-13,17H,4-7,10-11,14-15,28-29H2,1-3H3;1H3,(H,3,4)/b24-22-;
InChIKeyNRQYIQNXOHHDAI-WKKHQKTCSA-N
MW532.64 g/mol
LogP3.45
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-cyclopropyl-4-methylpyridin-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-cyclopropyl-4-methylpyridin-2-one (PubChem CID 162729881) has the molecular formula C27H38F2N6O3 and a molecular weight of 532.64 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-cyclopropyl-4-methylpyridin-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-cyclopropyl-4-methylpyridin-2-one
PubChem CID162729881
Molecular FormulaC27H38F2N6O3
Molecular Weight532.64 g/mol
Exact Mass532.30
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-cyclopropyl-4-methylpyridin-2-one
SMILESCC(=O)O.CCc1nc(/C(N)=C(\Cn2cc(C3CC3)c(C)cc2=O)N(C)N)ccc1N1CCCC(F)(F)C1
InChIInChI=1S/C25H34F2N6O.C2H4O2/c1-4-19-21(32-11-5-10-25(26,27)15-32)9-8-20(30-19)24(28)22(31(3)29)14-33-13-18(17-6-7-17)16(2)12-23(33)34;1-2(3)4/h8-9,12-13,17H,4-7,10-11,14-15,28-29H2,1-3H3;1H3,(H,3,4)/b24-22-;
InChIKeyNRQYIQNXOHHDAI-WKKHQKTCSA-N
XLogP3.45
TPSA130.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.64
LogP ≤ 53.45
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 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-cyclopropyl-4-methylpyridin-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-cyclopropyl-4-methylpyridin-2-one (CID 162729881) 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-cyclopropyl-4-methylpyridin-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-cyclopropyl-4-methylpyridin-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-cyclopropyl-4-methylpyridin-2-one is CC(=O)O.CCc1nc(/C(N)=C(\Cn2cc(C3CC3)c(C)cc2=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-cyclopropyl-4-methylpyridin-2-one?
The InChIKey is NRQYIQNXOHHDAI-WKKHQKTCSA-N. The full InChI is InChI=1S/C25H34F2N6O.C2H4O2/c1-4-19-21(32-11-5-10-25(26,27)15-32)9-8-20(30-19)24(28)22(31(3)29)14-33-13-18(17-6-7-17)16(2)12-23(33)34;1-2(3)4/h8-9,12-13,17H,4-7,10-11,14-15,28-29H2,1-3H3;1H3,(H,3,4)/b24-22-;.
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-cyclopropyl-4-methylpyridin-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-cyclopropyl-4-methylpyridin-2-one has a molecular weight of 532.64 g/mol, XLogP of 3.45, 7 rotatable bonds, 3 hydrogen bond donors, and 8 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-cyclopropyl-4-methylpyridin-2-one is sourced from PubChem (CID 162729881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).