acetaldehyde;(Z,4Z)-4-[[[(Z)-3-amino-2-[amino(methyl)amino]-3-[6-(difluoromethyl)-5-piperidin-1-yl-2-pyridinyl]prop-2-enyl]-methylamino]methylidene]hept-2-enal;ethane;methanol

C29H50F2N6O3 — CID 162730099

IUPACacetaldehyde;(Z,4Z)-4-[[[(Z)-3-amino-2-[amino(methyl)amino]-3-[6-(difluoromethyl)-5-piperidin-1-yl-2-pyridinyl]prop-2-enyl]-methylamino]methylidene]hept-2-enal;ethane;methanol
SMILESCC.CC=O.CCCC(/C=C\C=O)=C/N(C)C/C(=C(/N)c1ccc(N2CCCCC2)c(C(F)F)n1)N(C)N.CO
InChIInChI=1S/C24H36F2N6O.C2H4O.C2H6.CH4O/c1-4-9-18(10-8-15-33)16-30(2)17-21(31(3)28)22(27)19-11-12-20(23(29-19)24(25)26)32-13-6-5-7-14-32;1-2-3;2*1-2/h8,10-12,15-16,24H,4-7,9,13-14,17,27-28H2,1-3H3;2H,1H3;1-2H3;2H,1H3/b10-8-,18-16-,22-21-;;;
InChIKeyXKVAWLVJVHNXFO-YILATGAQSA-N
MW568.75 g/mol
LogP4.65
Rot. Bonds11

About acetaldehyde;(Z,4Z)-4-[[[(Z)-3-amino-2-[amino(methyl)amino]-3-[6-(difluoromethyl)-5-piperidin-1-yl-2-pyridinyl]prop-2-enyl]-methylamino]methylidene]hept-2-enal;ethane;methanol

acetaldehyde;(Z,4Z)-4-[[[(Z)-3-amino-2-[amino(methyl)amino]-3-[6-(difluoromethyl)-5-piperidin-1-yl-2-pyridinyl]prop-2-enyl]-methylamino]methylidene]hept-2-enal;ethane;methanol (PubChem CID 162730099) has the molecular formula C29H50F2N6O3 and a molecular weight of 568.75 g/mol. Its IUPAC name is acetaldehyde;(Z,4Z)-4-[[[(Z)-3-amino-2-[amino(methyl)amino]-3-[6-(difluoromethyl)-5-piperidin-1-yl-2-pyridinyl]prop-2-enyl]-methylamino]methylidene]hept-2-enal;ethane;methanol.

Molecular Properties

Compound Nameacetaldehyde;(Z,4Z)-4-[[[(Z)-3-amino-2-[amino(methyl)amino]-3-[6-(difluoromethyl)-5-piperidin-1-yl-2-pyridinyl]prop-2-enyl]-methylamino]methylidene]hept-2-enal;ethane;methanol
PubChem CID162730099
Molecular FormulaC29H50F2N6O3
Molecular Weight568.75 g/mol
Exact Mass568.39
IUPAC Nameacetaldehyde;(Z,4Z)-4-[[[(Z)-3-amino-2-[amino(methyl)amino]-3-[6-(difluoromethyl)-5-piperidin-1-yl-2-pyridinyl]prop-2-enyl]-methylamino]methylidene]hept-2-enal;ethane;methanol
SMILESCC.CC=O.CCCC(/C=C\C=O)=C/N(C)C/C(=C(/N)c1ccc(N2CCCCC2)c(C(F)F)n1)N(C)N.CO
InChIInChI=1S/C24H36F2N6O.C2H4O.C2H6.CH4O/c1-4-9-18(10-8-15-33)16-30(2)17-21(31(3)28)22(27)19-11-12-20(23(29-19)24(25)26)32-13-6-5-7-14-32;1-2-3;2*1-2/h8,10-12,15-16,24H,4-7,9,13-14,17,27-28H2,1-3H3;2H,1H3;1-2H3;2H,1H3/b10-8-,18-16-,22-21-;;;
InChIKeyXKVAWLVJVHNXFO-YILATGAQSA-N
XLogP4.65
TPSA129.02 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.75
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetaldehyde;(Z,4Z)-4-[[[(Z)-3-amino-2-[amino(methyl)amino]-3-[6-(difluoromethyl)-5-piperidin-1-yl-2-pyridinyl]prop-2-enyl]-methylamino]methylidene]hept-2-enal;ethane;methanol?
The IUPAC name of acetaldehyde;(Z,4Z)-4-[[[(Z)-3-amino-2-[amino(methyl)amino]-3-[6-(difluoromethyl)-5-piperidin-1-yl-2-pyridinyl]prop-2-enyl]-methylamino]methylidene]hept-2-enal;ethane;methanol (CID 162730099) is acetaldehyde;(Z,4Z)-4-[[[(Z)-3-amino-2-[amino(methyl)amino]-3-[6-(difluoromethyl)-5-piperidin-1-yl-2-pyridinyl]prop-2-enyl]-methylamino]methylidene]hept-2-enal;ethane;methanol.
What is the SMILES notation for acetaldehyde;(Z,4Z)-4-[[[(Z)-3-amino-2-[amino(methyl)amino]-3-[6-(difluoromethyl)-5-piperidin-1-yl-2-pyridinyl]prop-2-enyl]-methylamino]methylidene]hept-2-enal;ethane;methanol?
The canonical SMILES for acetaldehyde;(Z,4Z)-4-[[[(Z)-3-amino-2-[amino(methyl)amino]-3-[6-(difluoromethyl)-5-piperidin-1-yl-2-pyridinyl]prop-2-enyl]-methylamino]methylidene]hept-2-enal;ethane;methanol is CC.CC=O.CCCC(/C=C\C=O)=C/N(C)C/C(=C(/N)c1ccc(N2CCCCC2)c(C(F)F)n1)N(C)N.CO.
What is the InChIKey of acetaldehyde;(Z,4Z)-4-[[[(Z)-3-amino-2-[amino(methyl)amino]-3-[6-(difluoromethyl)-5-piperidin-1-yl-2-pyridinyl]prop-2-enyl]-methylamino]methylidene]hept-2-enal;ethane;methanol?
The InChIKey is XKVAWLVJVHNXFO-YILATGAQSA-N. The full InChI is InChI=1S/C24H36F2N6O.C2H4O.C2H6.CH4O/c1-4-9-18(10-8-15-33)16-30(2)17-21(31(3)28)22(27)19-11-12-20(23(29-19)24(25)26)32-13-6-5-7-14-32;1-2-3;2*1-2/h8,10-12,15-16,24H,4-7,9,13-14,17,27-28H2,1-3H3;2H,1H3;1-2H3;2H,1H3/b10-8-,18-16-,22-21-;;;.
What are the key properties of acetaldehyde;(Z,4Z)-4-[[[(Z)-3-amino-2-[amino(methyl)amino]-3-[6-(difluoromethyl)-5-piperidin-1-yl-2-pyridinyl]prop-2-enyl]-methylamino]methylidene]hept-2-enal;ethane;methanol?
acetaldehyde;(Z,4Z)-4-[[[(Z)-3-amino-2-[amino(methyl)amino]-3-[6-(difluoromethyl)-5-piperidin-1-yl-2-pyridinyl]prop-2-enyl]-methylamino]methylidene]hept-2-enal;ethane;methanol has a molecular weight of 568.75 g/mol, XLogP of 4.65, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;(Z,4Z)-4-[[[(Z)-3-amino-2-[amino(methyl)amino]-3-[6-(difluoromethyl)-5-piperidin-1-yl-2-pyridinyl]prop-2-enyl]-methylamino]methylidene]hept-2-enal;ethane;methanol is sourced from PubChem (CID 162730099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).