but-2-enedioic acid;5-fluoro-1-(2-fluorophenyl)-3-[[(3S)-piperidin-3-yl]methoxy]indazole

C23H23F2N3O5 — CID 68531476

IUPACbut-2-enedioic acid;5-fluoro-1-(2-fluorophenyl)-3-[[(3S)-piperidin-3-yl]methoxy]indazole
SMILESFc1ccc2c(c1)c(OC[C@H]1CCCNC1)nn2-c1ccccc1F.O=C(O)C=CC(=O)O
InChIInChI=1S/C19H19F2N3O.C4H4O4/c20-14-7-8-17-15(10-14)19(25-12-13-4-3-9-22-11-13)23-24(17)18-6-2-1-5-16(18)21;5-3(6)1-2-4(7)8/h1-2,5-8,10,13,22H,3-4,9,11-12H2;1-2H,(H,5,6)(H,7,8)/t13-;/m0./s1
InChIKeyNFMKGDYROGMMND-ZOWNYOTGSA-N
MW459.45 g/mol
LogP3.39
Rot. Bonds6

About but-2-enedioic acid;5-fluoro-1-(2-fluorophenyl)-3-[[(3S)-piperidin-3-yl]methoxy]indazole

but-2-enedioic acid;5-fluoro-1-(2-fluorophenyl)-3-[[(3S)-piperidin-3-yl]methoxy]indazole (PubChem CID 68531476) has the molecular formula C23H23F2N3O5 and a molecular weight of 459.45 g/mol. Its IUPAC name is but-2-enedioic acid;5-fluoro-1-(2-fluorophenyl)-3-[[(3S)-piperidin-3-yl]methoxy]indazole.

Molecular Properties

Compound Namebut-2-enedioic acid;5-fluoro-1-(2-fluorophenyl)-3-[[(3S)-piperidin-3-yl]methoxy]indazole
PubChem CID68531476
Molecular FormulaC23H23F2N3O5
Molecular Weight459.45 g/mol
Exact Mass459.16
IUPAC Namebut-2-enedioic acid;5-fluoro-1-(2-fluorophenyl)-3-[[(3S)-piperidin-3-yl]methoxy]indazole
SMILESFc1ccc2c(c1)c(OC[C@H]1CCCNC1)nn2-c1ccccc1F.O=C(O)C=CC(=O)O
InChIInChI=1S/C19H19F2N3O.C4H4O4/c20-14-7-8-17-15(10-14)19(25-12-13-4-3-9-22-11-13)23-24(17)18-6-2-1-5-16(18)21;5-3(6)1-2-4(7)8/h1-2,5-8,10,13,22H,3-4,9,11-12H2;1-2H,(H,5,6)(H,7,8)/t13-;/m0./s1
InChIKeyNFMKGDYROGMMND-ZOWNYOTGSA-N
XLogP3.39
TPSA113.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.45
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-1-(4-fluorophenyl)-3-[[(3S)-piperidin-3-yl]methoxy]indazole;hydrochloride
CID 68533546
1-(2,5-difluorophenyl)-5-fluoro-3-(pyrrolidin-3-ylmethoxy)indazole
CID 57479407
1-(2,4-difluorophenyl)-4-fluoro-3-(piperidin-3-ylmethoxy)indazole;hydrochloride
CID 68531598
1-(2,4-difluorophenyl)-3-[[(3S)-pyrrolidin-3-yl]methoxy]indazole
CID 11667059
1-(2,4-difluorophenyl)-3-(pyrrolidin-3-ylmethoxy)indazole
CID 25120227
1-(2,6-difluorophenyl)-3-[[(3S)-piperidin-3-yl]methoxy]indazole
CID 11631528
1-(3,4-difluorophenyl)-3-(piperidin-3-ylmethoxy)indazole
CID 68531522
(E)-but-2-enedioic acid;2-(4-fluorophenoxy)-3-[[(3R)-piperidin-3-yl]methoxy]pyridine
CID 158102057
1-(2,6-difluorophenyl)-4-fluoro-3-(piperidin-3-ylmethoxy)indazole
CID 68534726
1-(4-chlorophenyl)-3-(piperidin-3-ylmethoxy)indazole
CID 68531582
5-fluoro-1-(2-fluorophenyl)-3-[(4-methylpiperidin-4-yl)methoxy]indazole;hydron;chloride
CID 68570920
(E)-but-2-enedioic acid;(3S)-3-[[2-(4-chloro-2-methoxyphenoxy)-4-fluorophenoxy]methyl]piperidine
CID 158543944

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;5-fluoro-1-(2-fluorophenyl)-3-[[(3S)-piperidin-3-yl]methoxy]indazole?
The IUPAC name of but-2-enedioic acid;5-fluoro-1-(2-fluorophenyl)-3-[[(3S)-piperidin-3-yl]methoxy]indazole (CID 68531476) is but-2-enedioic acid;5-fluoro-1-(2-fluorophenyl)-3-[[(3S)-piperidin-3-yl]methoxy]indazole.
What is the SMILES notation for but-2-enedioic acid;5-fluoro-1-(2-fluorophenyl)-3-[[(3S)-piperidin-3-yl]methoxy]indazole?
The canonical SMILES for but-2-enedioic acid;5-fluoro-1-(2-fluorophenyl)-3-[[(3S)-piperidin-3-yl]methoxy]indazole is Fc1ccc2c(c1)c(OC[C@H]1CCCNC1)nn2-c1ccccc1F.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;5-fluoro-1-(2-fluorophenyl)-3-[[(3S)-piperidin-3-yl]methoxy]indazole?
The InChIKey is NFMKGDYROGMMND-ZOWNYOTGSA-N. The full InChI is InChI=1S/C19H19F2N3O.C4H4O4/c20-14-7-8-17-15(10-14)19(25-12-13-4-3-9-22-11-13)23-24(17)18-6-2-1-5-16(18)21;5-3(6)1-2-4(7)8/h1-2,5-8,10,13,22H,3-4,9,11-12H2;1-2H,(H,5,6)(H,7,8)/t13-;/m0./s1.
What are the key properties of but-2-enedioic acid;5-fluoro-1-(2-fluorophenyl)-3-[[(3S)-piperidin-3-yl]methoxy]indazole?
but-2-enedioic acid;5-fluoro-1-(2-fluorophenyl)-3-[[(3S)-piperidin-3-yl]methoxy]indazole has a molecular weight of 459.45 g/mol, XLogP of 3.39, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;5-fluoro-1-(2-fluorophenyl)-3-[[(3S)-piperidin-3-yl]methoxy]indazole is sourced from PubChem (CID 68531476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).