tert-butyl 3-[1-(1-methyl-3-pyridin-4-ylindazol-5-yl)pyrazol-3-yl]piperidine-1-carboxylate;5-(3-piperidin-3-ylpyrazol-1-yl)-3-pyridin-4-yl-1H-indazole

C46H50N12O2 — CID 160620161

IUPACtert-butyl 3-[1-(1-methyl-3-pyridin-4-ylindazol-5-yl)pyrazol-3-yl]piperidine-1-carboxylate;5-(3-piperidin-3-ylpyrazol-1-yl)-3-pyridin-4-yl-1H-indazole
SMILESCn1nc(-c2ccncc2)c2cc(-n3ccc(C4CCCN(C(=O)OC(C)(C)C)C4)n3)ccc21.c1cc(-c2n[nH]c3ccc(-n4ccc(C5CCCNC5)n4)cc23)ccn1
InChIInChI=1S/C26H30N6O2.C20H20N6/c1-26(2,3)34-25(33)31-14-5-6-19(17-31)22-11-15-32(28-22)20-7-8-23-21(16-20)24(29-30(23)4)18-9-12-27-13-10-18;1-2-15(13-22-8-1)18-7-11-26(25-18)16-3-4-19-17(12-16)20(24-23-19)14-5-9-21-10-6-14/h7-13,15-16,19H,5-6,14,17H2,1-4H3;3-7,9-12,15,22H,1-2,8,13H2,(H,23,24)
InChIKeyRGPHUQJJYBSIIX-UHFFFAOYSA-N
MW802.99 g/mol
LogP8.21
Rot. Bonds6

About tert-butyl 3-[1-(1-methyl-3-pyridin-4-ylindazol-5-yl)pyrazol-3-yl]piperidine-1-carboxylate;5-(3-piperidin-3-ylpyrazol-1-yl)-3-pyridin-4-yl-1H-indazole

tert-butyl 3-[1-(1-methyl-3-pyridin-4-ylindazol-5-yl)pyrazol-3-yl]piperidine-1-carboxylate;5-(3-piperidin-3-ylpyrazol-1-yl)-3-pyridin-4-yl-1H-indazole (PubChem CID 160620161) has the molecular formula C46H50N12O2 and a molecular weight of 802.99 g/mol. Its IUPAC name is tert-butyl 3-[1-(1-methyl-3-pyridin-4-ylindazol-5-yl)pyrazol-3-yl]piperidine-1-carboxylate;5-(3-piperidin-3-ylpyrazol-1-yl)-3-pyridin-4-yl-1H-indazole.

Molecular Properties

Compound Nametert-butyl 3-[1-(1-methyl-3-pyridin-4-ylindazol-5-yl)pyrazol-3-yl]piperidine-1-carboxylate;5-(3-piperidin-3-ylpyrazol-1-yl)-3-pyridin-4-yl-1H-indazole
PubChem CID160620161
Molecular FormulaC46H50N12O2
Molecular Weight802.99 g/mol
Exact Mass802.42
IUPAC Nametert-butyl 3-[1-(1-methyl-3-pyridin-4-ylindazol-5-yl)pyrazol-3-yl]piperidine-1-carboxylate;5-(3-piperidin-3-ylpyrazol-1-yl)-3-pyridin-4-yl-1H-indazole
SMILESCn1nc(-c2ccncc2)c2cc(-n3ccc(C4CCCN(C(=O)OC(C)(C)C)C4)n3)ccc21.c1cc(-c2n[nH]c3ccc(-n4ccc(C5CCCNC5)n4)cc23)ccn1
InChIInChI=1S/C26H30N6O2.C20H20N6/c1-26(2,3)34-25(33)31-14-5-6-19(17-31)22-11-15-32(28-22)20-7-8-23-21(16-20)24(29-30(23)4)18-9-12-27-13-10-18;1-2-15(13-22-8-1)18-7-11-26(25-18)16-3-4-19-17(12-16)20(24-23-19)14-5-9-21-10-6-14/h7-13,15-16,19H,5-6,14,17H2,1-4H3;3-7,9-12,15,22H,1-2,8,13H2,(H,23,24)
InChIKeyRGPHUQJJYBSIIX-UHFFFAOYSA-N
XLogP8.21
TPSA149.49 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500802.99
LogP ≤ 58.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze tert-butyl 3-[1-(1-methyl-3-pyridin-4-ylindazol-5-yl)pyrazol-3-yl]piperidine-1-carboxylate;5-(3-piperidin-3-ylpyrazol-1-yl)-3-pyridin-4-yl-1H-indazole with MolForge

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Related Compounds

Tert-butyl 4-[6-[4-(1-ethylpyrrolidin-3-yl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate;6-[4-(1-ethylpyrrolidin-3-yl)phenyl]-4-piperazin-1-ylpyrrolo[1,2-b]pyridazine;2,2,2-trifluoroacetic acid
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CID 53798415
(3R)-1-[2-oxo-2-[(1S,4S)-5-(4-pyrazin-2-ylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]-N-(3-phenyl-1H-indazol-5-yl)pyrrolidine-3-carboxamide
CID 57686417
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tert-butyl (1S,4S)-5-[3-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 68666349

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-(1-methyl-3-pyridin-4-ylindazol-5-yl)pyrazol-3-yl]piperidine-1-carboxylate;5-(3-piperidin-3-ylpyrazol-1-yl)-3-pyridin-4-yl-1H-indazole?
The IUPAC name of tert-butyl 3-[1-(1-methyl-3-pyridin-4-ylindazol-5-yl)pyrazol-3-yl]piperidine-1-carboxylate;5-(3-piperidin-3-ylpyrazol-1-yl)-3-pyridin-4-yl-1H-indazole (CID 160620161) is tert-butyl 3-[1-(1-methyl-3-pyridin-4-ylindazol-5-yl)pyrazol-3-yl]piperidine-1-carboxylate;5-(3-piperidin-3-ylpyrazol-1-yl)-3-pyridin-4-yl-1H-indazole.
What is the SMILES notation for tert-butyl 3-[1-(1-methyl-3-pyridin-4-ylindazol-5-yl)pyrazol-3-yl]piperidine-1-carboxylate;5-(3-piperidin-3-ylpyrazol-1-yl)-3-pyridin-4-yl-1H-indazole?
The canonical SMILES for tert-butyl 3-[1-(1-methyl-3-pyridin-4-ylindazol-5-yl)pyrazol-3-yl]piperidine-1-carboxylate;5-(3-piperidin-3-ylpyrazol-1-yl)-3-pyridin-4-yl-1H-indazole is Cn1nc(-c2ccncc2)c2cc(-n3ccc(C4CCCN(C(=O)OC(C)(C)C)C4)n3)ccc21.c1cc(-c2n[nH]c3ccc(-n4ccc(C5CCCNC5)n4)cc23)ccn1.
What is the InChIKey of tert-butyl 3-[1-(1-methyl-3-pyridin-4-ylindazol-5-yl)pyrazol-3-yl]piperidine-1-carboxylate;5-(3-piperidin-3-ylpyrazol-1-yl)-3-pyridin-4-yl-1H-indazole?
The InChIKey is RGPHUQJJYBSIIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O2.C20H20N6/c1-26(2,3)34-25(33)31-14-5-6-19(17-31)22-11-15-32(28-22)20-7-8-23-21(16-20)24(29-30(23)4)18-9-12-27-13-10-18;1-2-15(13-22-8-1)18-7-11-26(25-18)16-3-4-19-17(12-16)20(24-23-19)14-5-9-21-10-6-14/h7-13,15-16,19H,5-6,14,17H2,1-4H3;3-7,9-12,15,22H,1-2,8,13H2,(H,23,24).
What are the key properties of tert-butyl 3-[1-(1-methyl-3-pyridin-4-ylindazol-5-yl)pyrazol-3-yl]piperidine-1-carboxylate;5-(3-piperidin-3-ylpyrazol-1-yl)-3-pyridin-4-yl-1H-indazole?
tert-butyl 3-[1-(1-methyl-3-pyridin-4-ylindazol-5-yl)pyrazol-3-yl]piperidine-1-carboxylate;5-(3-piperidin-3-ylpyrazol-1-yl)-3-pyridin-4-yl-1H-indazole has a molecular weight of 802.99 g/mol, XLogP of 8.21, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[1-(1-methyl-3-pyridin-4-ylindazol-5-yl)pyrazol-3-yl]piperidine-1-carboxylate;5-(3-piperidin-3-ylpyrazol-1-yl)-3-pyridin-4-yl-1H-indazole is sourced from PubChem (CID 160620161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).