tert-butyl 4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indazol-1-yl]piperidin-1-yl]methyl]-4-fluoropiperidine-1-carboxylate

C27H37FN6O4 — CID 169195490

IUPACtert-butyl 4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indazol-1-yl]piperidin-1-yl]methyl]-4-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(F)(CN2CCC(n3ncc4c(N5CCC(=O)NC5=O)cccc43)CC2)CC1
InChIInChI=1S/C27H37FN6O4/c1-26(2,3)38-25(37)32-15-10-27(28,11-16-32)18-31-12-7-19(8-13-31)34-22-6-4-5-21(20(22)17-29-34)33-14-9-23(35)30-24(33)36/h4-6,17,19H,7-16,18H2,1-3H3,(H,30,35,36)
InChIKeyPHKIIABLQHCFKI-UHFFFAOYSA-N
MW528.63 g/mol
LogP3.86
Rot. Bonds4

About tert-butyl 4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indazol-1-yl]piperidin-1-yl]methyl]-4-fluoropiperidine-1-carboxylate

tert-butyl 4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indazol-1-yl]piperidin-1-yl]methyl]-4-fluoropiperidine-1-carboxylate (PubChem CID 169195490) has the molecular formula C27H37FN6O4 and a molecular weight of 528.63 g/mol. Its IUPAC name is tert-butyl 4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indazol-1-yl]piperidin-1-yl]methyl]-4-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indazol-1-yl]piperidin-1-yl]methyl]-4-fluoropiperidine-1-carboxylate
PubChem CID169195490
Molecular FormulaC27H37FN6O4
Molecular Weight528.63 g/mol
Exact Mass528.29
IUPAC Nametert-butyl 4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indazol-1-yl]piperidin-1-yl]methyl]-4-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(F)(CN2CCC(n3ncc4c(N5CCC(=O)NC5=O)cccc43)CC2)CC1
InChIInChI=1S/C27H37FN6O4/c1-26(2,3)38-25(37)32-15-10-27(28,11-16-32)18-31-12-7-19(8-13-31)34-22-6-4-5-21(20(22)17-29-34)33-14-9-23(35)30-24(33)36/h4-6,17,19H,7-16,18H2,1-3H3,(H,30,35,36)
InChIKeyPHKIIABLQHCFKI-UHFFFAOYSA-N
XLogP3.86
TPSA100.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.63
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indazol-1-yl]piperidin-1-yl]methyl]-4-fluoropiperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[[4-[5-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylpyrrolo[2,3-b]pyridin-1-yl]piperidin-1-yl]methyl]-4-fluoropiperidine-1-carboxylate
CID 176562621
1-[1-[1-(8-azabicyclo[3.2.1]octan-3-ylmethyl)piperidin-4-yl]indazol-4-yl]-1,3-diazinane-2,4-dione
CID 169195244
tert-butyl 4-[[4-[3-cyclopropyl-5-(2,4-dioxo-1,3-diazinan-1-yl)pyrrolo[2,3-b]pyridin-1-yl]piperidin-1-yl]methyl]-4-fluoropiperidine-1-carboxylate
CID 176563207
1-[1-[1-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]piperidin-4-yl]indazol-4-yl]-1,3-diazinane-2,4-dione
CID 170241895
tert-butyl 4-[[(3S)-3-[5-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylpyrrolo[2,3-b]pyridin-1-yl]pyrrolidin-1-yl]methyl]-4-fluoropiperidine-1-carboxylate
CID 176562750
tert-butyl 4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperazine-1-carboxylate;ethane
CID 170749639
tert-butyl 4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperazine-1-carboxylate;ethane
CID 170749712
tert-butyl 4-[2-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidine-1-carboxylate
CID 178099092
tert-butyl 4-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]-4-fluoropiperidin-1-yl]piperidine-1-carboxylate
CID 163378239
tert-butyl 4-[5-(2,4-dioxo-1,3-diazinan-1-yl)naphthalen-2-yl]piperazine-1-carboxylate
CID 171572299
tert-butyl 4-(4-ethoxy-5-methylindazol-1-yl)piperidine-1-carboxylate;4-ethoxy-5-methyl-1-piperidin-4-ylindazole;methane;hydrochloride
CID 158034252
tert-butyl 4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]methyl]-4-fluoropiperidine-1-carboxylate
CID 172591958

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indazol-1-yl]piperidin-1-yl]methyl]-4-fluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indazol-1-yl]piperidin-1-yl]methyl]-4-fluoropiperidine-1-carboxylate (CID 169195490) is tert-butyl 4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indazol-1-yl]piperidin-1-yl]methyl]-4-fluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indazol-1-yl]piperidin-1-yl]methyl]-4-fluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indazol-1-yl]piperidin-1-yl]methyl]-4-fluoropiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(F)(CN2CCC(n3ncc4c(N5CCC(=O)NC5=O)cccc43)CC2)CC1.
What is the InChIKey of tert-butyl 4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indazol-1-yl]piperidin-1-yl]methyl]-4-fluoropiperidine-1-carboxylate?
The InChIKey is PHKIIABLQHCFKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37FN6O4/c1-26(2,3)38-25(37)32-15-10-27(28,11-16-32)18-31-12-7-19(8-13-31)34-22-6-4-5-21(20(22)17-29-34)33-14-9-23(35)30-24(33)36/h4-6,17,19H,7-16,18H2,1-3H3,(H,30,35,36).
What are the key properties of tert-butyl 4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indazol-1-yl]piperidin-1-yl]methyl]-4-fluoropiperidine-1-carboxylate?
tert-butyl 4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indazol-1-yl]piperidin-1-yl]methyl]-4-fluoropiperidine-1-carboxylate has a molecular weight of 528.63 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indazol-1-yl]piperidin-1-yl]methyl]-4-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 169195490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).