but-2-enedioic acid;4-fluoro-1-N-[2-[4-(6-fluoro-2H-indazol-3-yl)piperidin-1-yl]ethyl]benzene-1,2-dicarboxamide

C26H27F2N5O6 — CID 67746711

IUPACbut-2-enedioic acid;4-fluoro-1-N-[2-[4-(6-fluoro-2H-indazol-3-yl)piperidin-1-yl]ethyl]benzene-1,2-dicarboxamide
SMILESNC(=O)c1cc(F)ccc1C(=O)NCCN1CCC(c2[nH]nc3cc(F)ccc23)CC1.O=C(O)C=CC(=O)O
InChIInChI=1S/C22H23F2N5O2.C4H4O4/c23-14-1-3-16(18(11-14)21(25)30)22(31)26-7-10-29-8-5-13(6-9-29)20-17-4-2-15(24)12-19(17)27-28-20;5-3(6)1-2-4(7)8/h1-4,11-13H,5-10H2,(H2,25,30)(H,26,31)(H,27,28);1-2H,(H,5,6)(H,7,8)
InChIKeyLNQXEMMJDNNQFD-UHFFFAOYSA-N
MW543.53 g/mol
LogP2.26
Rot. Bonds8

About but-2-enedioic acid;4-fluoro-1-N-[2-[4-(6-fluoro-2H-indazol-3-yl)piperidin-1-yl]ethyl]benzene-1,2-dicarboxamide

but-2-enedioic acid;4-fluoro-1-N-[2-[4-(6-fluoro-2H-indazol-3-yl)piperidin-1-yl]ethyl]benzene-1,2-dicarboxamide (PubChem CID 67746711) has the molecular formula C26H27F2N5O6 and a molecular weight of 543.53 g/mol. Its IUPAC name is but-2-enedioic acid;4-fluoro-1-N-[2-[4-(6-fluoro-2H-indazol-3-yl)piperidin-1-yl]ethyl]benzene-1,2-dicarboxamide.

Molecular Properties

Compound Namebut-2-enedioic acid;4-fluoro-1-N-[2-[4-(6-fluoro-2H-indazol-3-yl)piperidin-1-yl]ethyl]benzene-1,2-dicarboxamide
PubChem CID67746711
Molecular FormulaC26H27F2N5O6
Molecular Weight543.53 g/mol
Exact Mass543.19
IUPAC Namebut-2-enedioic acid;4-fluoro-1-N-[2-[4-(6-fluoro-2H-indazol-3-yl)piperidin-1-yl]ethyl]benzene-1,2-dicarboxamide
SMILESNC(=O)c1cc(F)ccc1C(=O)NCCN1CCC(c2[nH]nc3cc(F)ccc23)CC1.O=C(O)C=CC(=O)O
InChIInChI=1S/C22H23F2N5O2.C4H4O4/c23-14-1-3-16(18(11-14)21(25)30)22(31)26-7-10-29-8-5-13(6-9-29)20-17-4-2-15(24)12-19(17)27-28-20;5-3(6)1-2-4(7)8/h1-4,11-13H,5-10H2,(H2,25,30)(H,26,31)(H,27,28);1-2H,(H,5,6)(H,7,8)
InChIKeyLNQXEMMJDNNQFD-UHFFFAOYSA-N
XLogP2.26
TPSA178.71 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.53
LogP ≤ 52.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

N-[2-[4-(6-fluoro-2H-indazol-3-yl)piperidin-1-yl]ethyl]-3-phenylquinoxalin-2-amine
CID 142696215
N-[[(1R,2R)-2-[[4-(6-fluoro-2H-indazol-3-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-3-(2-methylphenyl)prop-2-enamide
CID 123483050
1-[4-[3-[4-(6-fluoro-2H-indazol-3-yl)piperidin-1-yl]propoxymethoxy]phenyl]ethanone
CID 54432299
cyclohexyl-[4-(6-fluoro-2H-indazol-3-yl)piperidin-1-yl]methanone
CID 73437758
2,5-difluoro-N-[2-(4-methylpiperidin-1-yl)ethyl]benzamide
CID 47036202
2,4-difluoro-N-[2-(4-thiophen-2-ylpiperidin-1-yl)ethyl]benzamide
CID 90522591
3-(4-fluorophenyl)-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]-1H-pyrazole-5-carboxamide
CID 74250613
N-[2-(3,5-dicyclopropylpyrazol-1-yl)ethyl]-2,4-difluorobenzamide
CID 121139208
(E)-3-(3,4-dichlorophenyl)-N-[5-[4-(2H-indazol-3-yl)piperidin-1-yl]pentyl]prop-2-enamide
CID 45481124
2,4-difluoro-N-[4-[2-(4-methylpiperidin-1-yl)ethylamino]-4-oxobutyl]benzamide
CID 55717928
2-chloro-4-fluoro-N-(2-piperazin-1-ylethyl)benzamide
CID 43600269
2-amino-4-fluoro-N-(2-morpholin-4-ylethyl)benzamide
CID 55138823

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;4-fluoro-1-N-[2-[4-(6-fluoro-2H-indazol-3-yl)piperidin-1-yl]ethyl]benzene-1,2-dicarboxamide?
The IUPAC name of but-2-enedioic acid;4-fluoro-1-N-[2-[4-(6-fluoro-2H-indazol-3-yl)piperidin-1-yl]ethyl]benzene-1,2-dicarboxamide (CID 67746711) is but-2-enedioic acid;4-fluoro-1-N-[2-[4-(6-fluoro-2H-indazol-3-yl)piperidin-1-yl]ethyl]benzene-1,2-dicarboxamide.
What is the SMILES notation for but-2-enedioic acid;4-fluoro-1-N-[2-[4-(6-fluoro-2H-indazol-3-yl)piperidin-1-yl]ethyl]benzene-1,2-dicarboxamide?
The canonical SMILES for but-2-enedioic acid;4-fluoro-1-N-[2-[4-(6-fluoro-2H-indazol-3-yl)piperidin-1-yl]ethyl]benzene-1,2-dicarboxamide is NC(=O)c1cc(F)ccc1C(=O)NCCN1CCC(c2[nH]nc3cc(F)ccc23)CC1.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;4-fluoro-1-N-[2-[4-(6-fluoro-2H-indazol-3-yl)piperidin-1-yl]ethyl]benzene-1,2-dicarboxamide?
The InChIKey is LNQXEMMJDNNQFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N5O2.C4H4O4/c23-14-1-3-16(18(11-14)21(25)30)22(31)26-7-10-29-8-5-13(6-9-29)20-17-4-2-15(24)12-19(17)27-28-20;5-3(6)1-2-4(7)8/h1-4,11-13H,5-10H2,(H2,25,30)(H,26,31)(H,27,28);1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;4-fluoro-1-N-[2-[4-(6-fluoro-2H-indazol-3-yl)piperidin-1-yl]ethyl]benzene-1,2-dicarboxamide?
but-2-enedioic acid;4-fluoro-1-N-[2-[4-(6-fluoro-2H-indazol-3-yl)piperidin-1-yl]ethyl]benzene-1,2-dicarboxamide has a molecular weight of 543.53 g/mol, XLogP of 2.26, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;4-fluoro-1-N-[2-[4-(6-fluoro-2H-indazol-3-yl)piperidin-1-yl]ethyl]benzene-1,2-dicarboxamide is sourced from PubChem (CID 67746711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).