acetic acid;acetyl acetate;6-(1-aminocyclopropyl)-N-[amino(cyclopropyl)methylidene]pyridine-3-carboxamide;tert-butyl N-[1-[5-(cyclopropanecarboximidoylcarbamoyl)-2-pyridinyl]cyclopropyl]carbamate;tert-butyl N-[1-(5-iodo-2-pyridinyl)cyclopropyl]carbamate;N'-hydroxycyclopropanecarboximidamide;6-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]pyridine-3-carboxylic acid;palladium;tris(2,2,2-trifluoroacetic acid)

C76H100F9IN14O24Pd — CID 158157804

IUPACacetic acid;acetyl acetate;6-(1-aminocyclopropyl)-N-[amino(cyclopropyl)methylidene]pyridine-3-carboxamide;tert-butyl N-[1-[5-(cyclopropanecarboximidoylcarbamoyl)-2-pyridinyl]cyclopropyl]carbamate;tert-butyl N-[1-(5-iodo-2-pyridinyl)cyclopropyl]carbamate;N'-hydroxycyclopropanecarboximidamide;6-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]pyridine-3-carboxylic acid;palladium;tris(2,2,2-trifluoroacetic acid)
SMILESCC(=O)O.CC(=O)O.CC(=O)OC(C)=O.CC(C)(C)OC(=O)NC1(c2ccc(C(=O)O)cn2)CC1.CC(C)(C)OC(=O)NC1(c2ccc(I)cn2)CC1.N/C(=N\C(=O)c1ccc(C2(N)CC2)nc1)C1CC1.NC(=NO)C1CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[H]/N=C(/NC(=O)c1ccc(C2(NC(=O)OC(C)(C)C)CC2)nc1)C1CC1.[Pd]
InChIInChI=1S/C18H24N4O3.C14H18N2O4.C13H17IN2O2.C13H16N4O.C4H8N2O.C4H6O3.3C2HF3O2.2C2H4O2.Pd/c1-17(2,3)25-16(24)22-18(8-9-18)13-7-6-12(10-20-13)15(23)21-14(19)11-4-5-11;1-13(2,3)20-12(19)16-14(6-7-14)10-5-4-9(8-15-10)11(17)18;1-12(2,3)18-11(17)16-13(6-7-13)10-5-4-9(14)8-15-10;14-11(8-1-2-8)17-12(18)9-3-4-10(16-7-9)13(15)5-6-13;5-4(6-7)3-1-2-3;1-3(5)7-4(2)6;3*3-2(4,5)1(6)7;2*1-2(3)4;/h6-7,10-11H,4-5,8-9H2,1-3H3,(H,22,24)(H2,19,21,23);4-5,8H,6-7H2,1-3H3,(H,16,19)(H,17,18);4-5,8H,6-7H2,1-3H3,(H,16,17);3-4,7-8H,1-2,5-6,15H2,(H2,14,17,18);3,7H,1-2H2,(H2,5,6);1-2H3;3*(H,6,7);2*1H3,(H,3,4);
InChIKeyNXSZFJUFRMGVNZ-UHFFFAOYSA-N
MW1998.02 g/mol
LogP11.46
Rot. Bonds13

About acetic acid;acetyl acetate;6-(1-aminocyclopropyl)-N-[amino(cyclopropyl)methylidene]pyridine-3-carboxamide;tert-butyl N-[1-[5-(cyclopropanecarboximidoylcarbamoyl)-2-pyridinyl]cyclopropyl]carbamate;tert-butyl N-[1-(5-iodo-2-pyridinyl)cyclopropyl]carbamate;N'-hydroxycyclopropanecarboximidamide;6-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]pyridine-3-carboxylic acid;palladium;tris(2,2,2-trifluoroacetic acid)

acetic acid;acetyl acetate;6-(1-aminocyclopropyl)-N-[amino(cyclopropyl)methylidene]pyridine-3-carboxamide;tert-butyl N-[1-[5-(cyclopropanecarboximidoylcarbamoyl)-2-pyridinyl]cyclopropyl]carbamate;tert-butyl N-[1-(5-iodo-2-pyridinyl)cyclopropyl]carbamate;N'-hydroxycyclopropanecarboximidamide;6-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]pyridine-3-carboxylic acid;palladium;tris(2,2,2-trifluoroacetic acid) (PubChem CID 158157804) has the molecular formula C76H100F9IN14O24Pd and a molecular weight of 1998.02 g/mol. Its IUPAC name is acetic acid;acetyl acetate;6-(1-aminocyclopropyl)-N-[amino(cyclopropyl)methylidene]pyridine-3-carboxamide;tert-butyl N-[1-[5-(cyclopropanecarboximidoylcarbamoyl)-2-pyridinyl]cyclopropyl]carbamate;tert-butyl N-[1-(5-iodo-2-pyridinyl)cyclopropyl]carbamate;N'-hydroxycyclopropanecarboximidamide;6-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]pyridine-3-carboxylic acid;palladium;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Nameacetic acid;acetyl acetate;6-(1-aminocyclopropyl)-N-[amino(cyclopropyl)methylidene]pyridine-3-carboxamide;tert-butyl N-[1-[5-(cyclopropanecarboximidoylcarbamoyl)-2-pyridinyl]cyclopropyl]carbamate;tert-butyl N-[1-(5-iodo-2-pyridinyl)cyclopropyl]carbamate;N'-hydroxycyclopropanecarboximidamide;6-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]pyridine-3-carboxylic acid;palladium;tris(2,2,2-trifluoroacetic acid)
PubChem CID158157804
Molecular FormulaC76H100F9IN14O24Pd
Molecular Weight1998.02 g/mol
Exact Mass1996.50
IUPAC Nameacetic acid;acetyl acetate;6-(1-aminocyclopropyl)-N-[amino(cyclopropyl)methylidene]pyridine-3-carboxamide;tert-butyl N-[1-[5-(cyclopropanecarboximidoylcarbamoyl)-2-pyridinyl]cyclopropyl]carbamate;tert-butyl N-[1-(5-iodo-2-pyridinyl)cyclopropyl]carbamate;N'-hydroxycyclopropanecarboximidamide;6-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]pyridine-3-carboxylic acid;palladium;tris(2,2,2-trifluoroacetic acid)
SMILESCC(=O)O.CC(=O)O.CC(=O)OC(C)=O.CC(C)(C)OC(=O)NC1(c2ccc(C(=O)O)cn2)CC1.CC(C)(C)OC(=O)NC1(c2ccc(I)cn2)CC1.N/C(=N\C(=O)c1ccc(C2(N)CC2)nc1)C1CC1.NC(=NO)C1CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[H]/N=C(/NC(=O)c1ccc(C2(NC(=O)OC(C)(C)C)CC2)nc1)C1CC1.[Pd]
InChIInChI=1S/C18H24N4O3.C14H18N2O4.C13H17IN2O2.C13H16N4O.C4H8N2O.C4H6O3.3C2HF3O2.2C2H4O2.Pd/c1-17(2,3)25-16(24)22-18(8-9-18)13-7-6-12(10-20-13)15(23)21-14(19)11-4-5-11;1-13(2,3)20-12(19)16-14(6-7-14)10-5-4-9(8-15-10)11(17)18;1-12(2,3)18-11(17)16-13(6-7-13)10-5-4-9(14)8-15-10;14-11(8-1-2-8)17-12(18)9-3-4-10(16-7-9)13(15)5-6-13;5-4(6-7)3-1-2-3;1-3(5)7-4(2)6;3*3-2(4,5)1(6)7;2*1-2(3)4;/h6-7,10-11H,4-5,8-9H2,1-3H3,(H,22,24)(H2,19,21,23);4-5,8H,6-7H2,1-3H3,(H,16,19)(H,17,18);4-5,8H,6-7H2,1-3H3,(H,16,17);3-4,7-8H,1-2,5-6,15H2,(H2,14,17,18);3,7H,1-2H2,(H2,5,6);1-2H3;3*(H,6,7);2*1H3,(H,3,4);
InChIKeyNXSZFJUFRMGVNZ-UHFFFAOYSA-N
XLogP11.46
TPSA626.75 Ų
H-Bond Donors15
H-Bond Acceptors25
Rotatable Bonds13
Heavy Atoms125
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001998.02
LogP ≤ 511.46
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze acetic acid;acetyl acetate;6-(1-aminocyclopropyl)-N-[amino(cyclopropyl)methylidene]pyridine-3-carboxamide;tert-butyl N-[1-[5-(cyclopropanecarboximidoylcarbamoyl)-2-pyridinyl]cyclopropyl]carbamate;tert-butyl N-[1-(5-iodo-2-pyridinyl)cyclopropyl]carbamate;N'-hydroxycyclopropanecarboximidamide;6-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]pyridine-3-carboxylic acid;palladium;tris(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

[4-(aminomethyl)piperidin-1-yl]-(2-fluoro-4-pyridinyl)methanone;tert-butyl 3-[1-(2-fluoropyridine-4-carbonyl)piperidin-4-yl]propanoate;tert-butyl N-(piperidin-4-ylmethyl)carbamate;6-(3-fluorophenyl)-N-[[1-(5-fluoropyridine-3-carbonyl)piperidin-4-yl]methyl]pyridine-3-carboxamide;6-(3-fluorophenyl)pyridine-3-carboxylic acid;2-fluoropyridine-4-carboxylic acid
CID 161468377

Frequently Asked Questions

What is the IUPAC name of acetic acid;acetyl acetate;6-(1-aminocyclopropyl)-N-[amino(cyclopropyl)methylidene]pyridine-3-carboxamide;tert-butyl N-[1-[5-(cyclopropanecarboximidoylcarbamoyl)-2-pyridinyl]cyclopropyl]carbamate;tert-butyl N-[1-(5-iodo-2-pyridinyl)cyclopropyl]carbamate;N'-hydroxycyclopropanecarboximidamide;6-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]pyridine-3-carboxylic acid;palladium;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of acetic acid;acetyl acetate;6-(1-aminocyclopropyl)-N-[amino(cyclopropyl)methylidene]pyridine-3-carboxamide;tert-butyl N-[1-[5-(cyclopropanecarboximidoylcarbamoyl)-2-pyridinyl]cyclopropyl]carbamate;tert-butyl N-[1-(5-iodo-2-pyridinyl)cyclopropyl]carbamate;N'-hydroxycyclopropanecarboximidamide;6-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]pyridine-3-carboxylic acid;palladium;tris(2,2,2-trifluoroacetic acid) (CID 158157804) is acetic acid;acetyl acetate;6-(1-aminocyclopropyl)-N-[amino(cyclopropyl)methylidene]pyridine-3-carboxamide;tert-butyl N-[1-[5-(cyclopropanecarboximidoylcarbamoyl)-2-pyridinyl]cyclopropyl]carbamate;tert-butyl N-[1-(5-iodo-2-pyridinyl)cyclopropyl]carbamate;N'-hydroxycyclopropanecarboximidamide;6-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]pyridine-3-carboxylic acid;palladium;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for acetic acid;acetyl acetate;6-(1-aminocyclopropyl)-N-[amino(cyclopropyl)methylidene]pyridine-3-carboxamide;tert-butyl N-[1-[5-(cyclopropanecarboximidoylcarbamoyl)-2-pyridinyl]cyclopropyl]carbamate;tert-butyl N-[1-(5-iodo-2-pyridinyl)cyclopropyl]carbamate;N'-hydroxycyclopropanecarboximidamide;6-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]pyridine-3-carboxylic acid;palladium;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for acetic acid;acetyl acetate;6-(1-aminocyclopropyl)-N-[amino(cyclopropyl)methylidene]pyridine-3-carboxamide;tert-butyl N-[1-[5-(cyclopropanecarboximidoylcarbamoyl)-2-pyridinyl]cyclopropyl]carbamate;tert-butyl N-[1-(5-iodo-2-pyridinyl)cyclopropyl]carbamate;N'-hydroxycyclopropanecarboximidamide;6-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]pyridine-3-carboxylic acid;palladium;tris(2,2,2-trifluoroacetic acid) is CC(=O)O.CC(=O)O.CC(=O)OC(C)=O.CC(C)(C)OC(=O)NC1(c2ccc(C(=O)O)cn2)CC1.CC(C)(C)OC(=O)NC1(c2ccc(I)cn2)CC1.N/C(=N\C(=O)c1ccc(C2(N)CC2)nc1)C1CC1.NC(=NO)C1CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[H]/N=C(/NC(=O)c1ccc(C2(NC(=O)OC(C)(C)C)CC2)nc1)C1CC1.[Pd].
What is the InChIKey of acetic acid;acetyl acetate;6-(1-aminocyclopropyl)-N-[amino(cyclopropyl)methylidene]pyridine-3-carboxamide;tert-butyl N-[1-[5-(cyclopropanecarboximidoylcarbamoyl)-2-pyridinyl]cyclopropyl]carbamate;tert-butyl N-[1-(5-iodo-2-pyridinyl)cyclopropyl]carbamate;N'-hydroxycyclopropanecarboximidamide;6-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]pyridine-3-carboxylic acid;palladium;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is NXSZFJUFRMGVNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O3.C14H18N2O4.C13H17IN2O2.C13H16N4O.C4H8N2O.C4H6O3.3C2HF3O2.2C2H4O2.Pd/c1-17(2,3)25-16(24)22-18(8-9-18)13-7-6-12(10-20-13)15(23)21-14(19)11-4-5-11;1-13(2,3)20-12(19)16-14(6-7-14)10-5-4-9(8-15-10)11(17)18;1-12(2,3)18-11(17)16-13(6-7-13)10-5-4-9(14)8-15-10;14-11(8-1-2-8)17-12(18)9-3-4-10(16-7-9)13(15)5-6-13;5-4(6-7)3-1-2-3;1-3(5)7-4(2)6;3*3-2(4,5)1(6)7;2*1-2(3)4;/h6-7,10-11H,4-5,8-9H2,1-3H3,(H,22,24)(H2,19,21,23);4-5,8H,6-7H2,1-3H3,(H,16,19)(H,17,18);4-5,8H,6-7H2,1-3H3,(H,16,17);3-4,7-8H,1-2,5-6,15H2,(H2,14,17,18);3,7H,1-2H2,(H2,5,6);1-2H3;3*(H,6,7);2*1H3,(H,3,4);.
What are the key properties of acetic acid;acetyl acetate;6-(1-aminocyclopropyl)-N-[amino(cyclopropyl)methylidene]pyridine-3-carboxamide;tert-butyl N-[1-[5-(cyclopropanecarboximidoylcarbamoyl)-2-pyridinyl]cyclopropyl]carbamate;tert-butyl N-[1-(5-iodo-2-pyridinyl)cyclopropyl]carbamate;N'-hydroxycyclopropanecarboximidamide;6-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]pyridine-3-carboxylic acid;palladium;tris(2,2,2-trifluoroacetic acid)?
acetic acid;acetyl acetate;6-(1-aminocyclopropyl)-N-[amino(cyclopropyl)methylidene]pyridine-3-carboxamide;tert-butyl N-[1-[5-(cyclopropanecarboximidoylcarbamoyl)-2-pyridinyl]cyclopropyl]carbamate;tert-butyl N-[1-(5-iodo-2-pyridinyl)cyclopropyl]carbamate;N'-hydroxycyclopropanecarboximidamide;6-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]pyridine-3-carboxylic acid;palladium;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 1998.02 g/mol, XLogP of 11.46, 13 rotatable bonds, 15 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;acetyl acetate;6-(1-aminocyclopropyl)-N-[amino(cyclopropyl)methylidene]pyridine-3-carboxamide;tert-butyl N-[1-[5-(cyclopropanecarboximidoylcarbamoyl)-2-pyridinyl]cyclopropyl]carbamate;tert-butyl N-[1-(5-iodo-2-pyridinyl)cyclopropyl]carbamate;N'-hydroxycyclopropanecarboximidamide;6-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]pyridine-3-carboxylic acid;palladium;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 158157804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).