acetaldehyde;N-[1-[[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl]-methylamino]-3-cyclopropylpropan-2-yl]formamide;methanol

C27H47F2N7O3 — CID 162729876

IUPACacetaldehyde;N-[1-[[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl]-methylamino]-3-cyclopropylpropan-2-yl]formamide;methanol
SMILESCC=O.CCc1nc(/C(N)=C(\CN(C)CC(CC2CC2)NC=O)N(C)N)ccc1N1CCCC(F)(F)C1.CO
InChIInChI=1S/C24H39F2N7O.C2H4O.CH4O/c1-4-19-21(33-11-5-10-24(25,26)15-33)9-8-20(30-19)23(27)22(32(3)28)14-31(2)13-18(29-16-34)12-17-6-7-17;1-2-3;1-2/h8-9,16-18H,4-7,10-15,27-28H2,1-3H3,(H,29,34);2H,1H3;2H,1H3/b23-22-;;
InChIKeyKCYFYTSXMVSJMV-PPNCFKIXSA-N
MW555.72 g/mol
LogP1.97
Rot. Bonds12

About acetaldehyde;N-[1-[[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl]-methylamino]-3-cyclopropylpropan-2-yl]formamide;methanol

acetaldehyde;N-[1-[[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl]-methylamino]-3-cyclopropylpropan-2-yl]formamide;methanol (PubChem CID 162729876) has the molecular formula C27H47F2N7O3 and a molecular weight of 555.72 g/mol. Its IUPAC name is acetaldehyde;N-[1-[[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl]-methylamino]-3-cyclopropylpropan-2-yl]formamide;methanol.

Molecular Properties

Compound Nameacetaldehyde;N-[1-[[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl]-methylamino]-3-cyclopropylpropan-2-yl]formamide;methanol
PubChem CID162729876
Molecular FormulaC27H47F2N7O3
Molecular Weight555.72 g/mol
Exact Mass555.37
IUPAC Nameacetaldehyde;N-[1-[[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl]-methylamino]-3-cyclopropylpropan-2-yl]formamide;methanol
SMILESCC=O.CCc1nc(/C(N)=C(\CN(C)CC(CC2CC2)NC=O)N(C)N)ccc1N1CCCC(F)(F)C1.CO
InChIInChI=1S/C24H39F2N7O.C2H4O.CH4O/c1-4-19-21(33-11-5-10-24(25,26)15-33)9-8-20(30-19)23(27)22(32(3)28)14-31(2)13-18(29-16-34)12-17-6-7-17;1-2-3;1-2/h8-9,16-18H,4-7,10-15,27-28H2,1-3H3,(H,29,34);2H,1H3;2H,1H3/b23-22-;;
InChIKeyKCYFYTSXMVSJMV-PPNCFKIXSA-N
XLogP1.97
TPSA141.05 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.72
LogP ≤ 51.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 acetaldehyde;N-[1-[[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl]-methylamino]-3-cyclopropylpropan-2-yl]formamide;methanol?
The IUPAC name of acetaldehyde;N-[1-[[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl]-methylamino]-3-cyclopropylpropan-2-yl]formamide;methanol (CID 162729876) is acetaldehyde;N-[1-[[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl]-methylamino]-3-cyclopropylpropan-2-yl]formamide;methanol.
What is the SMILES notation for acetaldehyde;N-[1-[[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl]-methylamino]-3-cyclopropylpropan-2-yl]formamide;methanol?
The canonical SMILES for acetaldehyde;N-[1-[[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl]-methylamino]-3-cyclopropylpropan-2-yl]formamide;methanol is CC=O.CCc1nc(/C(N)=C(\CN(C)CC(CC2CC2)NC=O)N(C)N)ccc1N1CCCC(F)(F)C1.CO.
What is the InChIKey of acetaldehyde;N-[1-[[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl]-methylamino]-3-cyclopropylpropan-2-yl]formamide;methanol?
The InChIKey is KCYFYTSXMVSJMV-PPNCFKIXSA-N. The full InChI is InChI=1S/C24H39F2N7O.C2H4O.CH4O/c1-4-19-21(33-11-5-10-24(25,26)15-33)9-8-20(30-19)23(27)22(32(3)28)14-31(2)13-18(29-16-34)12-17-6-7-17;1-2-3;1-2/h8-9,16-18H,4-7,10-15,27-28H2,1-3H3,(H,29,34);2H,1H3;2H,1H3/b23-22-;;.
What are the key properties of acetaldehyde;N-[1-[[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl]-methylamino]-3-cyclopropylpropan-2-yl]formamide;methanol?
acetaldehyde;N-[1-[[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl]-methylamino]-3-cyclopropylpropan-2-yl]formamide;methanol has a molecular weight of 555.72 g/mol, XLogP of 1.97, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;N-[1-[[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl]-methylamino]-3-cyclopropylpropan-2-yl]formamide;methanol is sourced from PubChem (CID 162729876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).