2-[1-[[(4-fluorocyclohexa-1,5-dien-1-yl)-methylamino]-methylamino]-2-piperidin-1-ylethylidene]propanedial;3-fluoro-N-methyl-4-[[6-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]oxy]aniline

C38H43F2N7O3 — CID 143930555

IUPAC2-[1-[[(4-fluorocyclohexa-1,5-dien-1-yl)-methylamino]-methylamino]-2-piperidin-1-ylethylidene]propanedial;3-fluoro-N-methyl-4-[[6-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]oxy]aniline
SMILESCN(C1=CCC(F)C=C1)N(C)C(CN1CCCCC1)=C(C=O)C=O.CNc1ccc(Oc2cc3cn[nH]c3cc2-c2ccnc(C)c2)c(F)c1
InChIInChI=1S/C20H17FN4O.C18H26FN3O2/c1-12-7-13(5-6-23-12)16-10-18-14(11-24-25-18)8-20(16)26-19-4-3-15(22-2)9-17(19)21;1-20(17-8-6-16(19)7-9-17)21(2)18(15(13-23)14-24)12-22-10-4-3-5-11-22/h3-11,22H,1-2H3,(H,24,25);6,8-9,13-14,16H,3-5,7,10-12H2,1-2H3
InChIKeyMBTKJHYTWAXCRQ-UHFFFAOYSA-N
MW683.80 g/mol
LogP6.99
Rot. Bonds11

About 2-[1-[[(4-fluorocyclohexa-1,5-dien-1-yl)-methylamino]-methylamino]-2-piperidin-1-ylethylidene]propanedial;3-fluoro-N-methyl-4-[[6-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]oxy]aniline

2-[1-[[(4-fluorocyclohexa-1,5-dien-1-yl)-methylamino]-methylamino]-2-piperidin-1-ylethylidene]propanedial;3-fluoro-N-methyl-4-[[6-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]oxy]aniline (PubChem CID 143930555) has the molecular formula C38H43F2N7O3 and a molecular weight of 683.80 g/mol. Its IUPAC name is 2-[1-[[(4-fluorocyclohexa-1,5-dien-1-yl)-methylamino]-methylamino]-2-piperidin-1-ylethylidene]propanedial;3-fluoro-N-methyl-4-[[6-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]oxy]aniline.

Molecular Properties

Compound Name2-[1-[[(4-fluorocyclohexa-1,5-dien-1-yl)-methylamino]-methylamino]-2-piperidin-1-ylethylidene]propanedial;3-fluoro-N-methyl-4-[[6-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]oxy]aniline
PubChem CID143930555
Molecular FormulaC38H43F2N7O3
Molecular Weight683.80 g/mol
Exact Mass683.34
IUPAC Name2-[1-[[(4-fluorocyclohexa-1,5-dien-1-yl)-methylamino]-methylamino]-2-piperidin-1-ylethylidene]propanedial;3-fluoro-N-methyl-4-[[6-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]oxy]aniline
SMILESCN(C1=CCC(F)C=C1)N(C)C(CN1CCCCC1)=C(C=O)C=O.CNc1ccc(Oc2cc3cn[nH]c3cc2-c2ccnc(C)c2)c(F)c1
InChIInChI=1S/C20H17FN4O.C18H26FN3O2/c1-12-7-13(5-6-23-12)16-10-18-14(11-24-25-18)8-20(16)26-19-4-3-15(22-2)9-17(19)21;1-20(17-8-6-16(19)7-9-17)21(2)18(15(13-23)14-24)12-22-10-4-3-5-11-22/h3-11,22H,1-2H3,(H,24,25);6,8-9,13-14,16H,3-5,7,10-12H2,1-2H3
InChIKeyMBTKJHYTWAXCRQ-UHFFFAOYSA-N
XLogP6.99
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.80
LogP ≤ 56.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', '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 2-[1-[[(4-fluorocyclohexa-1,5-dien-1-yl)-methylamino]-methylamino]-2-piperidin-1-ylethylidene]propanedial;3-fluoro-N-methyl-4-[[6-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]oxy]aniline?
The IUPAC name of 2-[1-[[(4-fluorocyclohexa-1,5-dien-1-yl)-methylamino]-methylamino]-2-piperidin-1-ylethylidene]propanedial;3-fluoro-N-methyl-4-[[6-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]oxy]aniline (CID 143930555) is 2-[1-[[(4-fluorocyclohexa-1,5-dien-1-yl)-methylamino]-methylamino]-2-piperidin-1-ylethylidene]propanedial;3-fluoro-N-methyl-4-[[6-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]oxy]aniline.
What is the SMILES notation for 2-[1-[[(4-fluorocyclohexa-1,5-dien-1-yl)-methylamino]-methylamino]-2-piperidin-1-ylethylidene]propanedial;3-fluoro-N-methyl-4-[[6-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]oxy]aniline?
The canonical SMILES for 2-[1-[[(4-fluorocyclohexa-1,5-dien-1-yl)-methylamino]-methylamino]-2-piperidin-1-ylethylidene]propanedial;3-fluoro-N-methyl-4-[[6-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]oxy]aniline is CN(C1=CCC(F)C=C1)N(C)C(CN1CCCCC1)=C(C=O)C=O.CNc1ccc(Oc2cc3cn[nH]c3cc2-c2ccnc(C)c2)c(F)c1.
What is the InChIKey of 2-[1-[[(4-fluorocyclohexa-1,5-dien-1-yl)-methylamino]-methylamino]-2-piperidin-1-ylethylidene]propanedial;3-fluoro-N-methyl-4-[[6-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]oxy]aniline?
The InChIKey is MBTKJHYTWAXCRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O.C18H26FN3O2/c1-12-7-13(5-6-23-12)16-10-18-14(11-24-25-18)8-20(16)26-19-4-3-15(22-2)9-17(19)21;1-20(17-8-6-16(19)7-9-17)21(2)18(15(13-23)14-24)12-22-10-4-3-5-11-22/h3-11,22H,1-2H3,(H,24,25);6,8-9,13-14,16H,3-5,7,10-12H2,1-2H3.
What are the key properties of 2-[1-[[(4-fluorocyclohexa-1,5-dien-1-yl)-methylamino]-methylamino]-2-piperidin-1-ylethylidene]propanedial;3-fluoro-N-methyl-4-[[6-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]oxy]aniline?
2-[1-[[(4-fluorocyclohexa-1,5-dien-1-yl)-methylamino]-methylamino]-2-piperidin-1-ylethylidene]propanedial;3-fluoro-N-methyl-4-[[6-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]oxy]aniline has a molecular weight of 683.80 g/mol, XLogP of 6.99, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[(4-fluorocyclohexa-1,5-dien-1-yl)-methylamino]-methylamino]-2-piperidin-1-ylethylidene]propanedial;3-fluoro-N-methyl-4-[[6-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]oxy]aniline is sourced from PubChem (CID 143930555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).