tert-butyl 4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]piperidin-1-yl]methyl]piperidine-1-carboxylate

C28H39FN6O4 — CID 172590089

IUPACtert-butyl 4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]piperidin-1-yl]methyl]piperidine-1-carboxylate
SMILESCn1nc(N2CCC(=O)NC2=O)c2cc(F)c(C3CCN(CC4CCN(C(=O)OC(C)(C)C)CC4)CC3)cc21
InChIInChI=1S/C28H39FN6O4/c1-28(2,3)39-27(38)34-12-5-18(6-13-34)17-33-10-7-19(8-11-33)20-16-23-21(15-22(20)29)25(31-32(23)4)35-14-9-24(36)30-26(35)37/h15-16,18-19H,5-14,17H2,1-4H3,(H,30,36,37)
InChIKeyYPFQBIFOZOFFJA-UHFFFAOYSA-N
MW542.66 g/mol
LogP3.99
Rot. Bonds4

About tert-butyl 4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]piperidin-1-yl]methyl]piperidine-1-carboxylate

tert-butyl 4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]piperidin-1-yl]methyl]piperidine-1-carboxylate (PubChem CID 172590089) has the molecular formula C28H39FN6O4 and a molecular weight of 542.66 g/mol. Its IUPAC name is tert-butyl 4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]piperidin-1-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]piperidin-1-yl]methyl]piperidine-1-carboxylate
PubChem CID172590089
Molecular FormulaC28H39FN6O4
Molecular Weight542.66 g/mol
Exact Mass542.30
IUPAC Nametert-butyl 4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]piperidin-1-yl]methyl]piperidine-1-carboxylate
SMILESCn1nc(N2CCC(=O)NC2=O)c2cc(F)c(C3CCN(CC4CCN(C(=O)OC(C)(C)C)CC4)CC3)cc21
InChIInChI=1S/C28H39FN6O4/c1-28(2,3)39-27(38)34-12-5-18(6-13-34)17-33-10-7-19(8-11-33)20-16-23-21(15-22(20)29)25(31-32(23)4)35-14-9-24(36)30-26(35)37/h15-16,18-19H,5-14,17H2,1-4H3,(H,30,36,37)
InChIKeyYPFQBIFOZOFFJA-UHFFFAOYSA-N
XLogP3.99
TPSA100.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.66
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]cyclohexyl]methyl]piperazine-1-carboxylate
CID 177160946
tert-butyl 2-[(4S)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]acetate
CID 166169141
1-[5-fluoro-1-methyl-6-(1-propan-2-ylpiperidin-4-yl)indazol-3-yl]-1,3-diazinane-2,4-dione
CID 166117692
tert-butyl 4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-1-yl]methyl]piperidine-1-carboxylate
CID 170749549
tert-butyl 4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3-fluoropiperidine-1-carboxylate
CID 156506347
ethane;1-(5-fluoro-1,6-dimethylindazol-3-yl)-1,3-diazinane-2,4-dione
CID 177011148
tert-butyl 6-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 171565372
tert-butyl 4-[3-(2,6-dioxopiperidin-3-yl)-5-fluoro-1-methylindazol-6-yl]piperazine-1-carboxylate
CID 170322178
tert-butyl 4-[[(3R)-1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]pyrrolidin-3-yl]methyl]piperazine-1-carboxylate
CID 171774159
tert-butyl 4-[[4-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 177363904
tert-butyl 4-[5-(2,4-dioxo-1,3-diazinan-1-yl)-4,6-difluoroindol-1-yl]piperidine-1-carboxylate
CID 176562903
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]piperidin-1-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]piperidin-1-yl]methyl]piperidine-1-carboxylate (CID 172590089) is tert-butyl 4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]piperidin-1-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]piperidin-1-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]piperidin-1-yl]methyl]piperidine-1-carboxylate is Cn1nc(N2CCC(=O)NC2=O)c2cc(F)c(C3CCN(CC4CCN(C(=O)OC(C)(C)C)CC4)CC3)cc21.
What is the InChIKey of tert-butyl 4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]piperidin-1-yl]methyl]piperidine-1-carboxylate?
The InChIKey is YPFQBIFOZOFFJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39FN6O4/c1-28(2,3)39-27(38)34-12-5-18(6-13-34)17-33-10-7-19(8-11-33)20-16-23-21(15-22(20)29)25(31-32(23)4)35-14-9-24(36)30-26(35)37/h15-16,18-19H,5-14,17H2,1-4H3,(H,30,36,37).
What are the key properties of tert-butyl 4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]piperidin-1-yl]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]piperidin-1-yl]methyl]piperidine-1-carboxylate has a molecular weight of 542.66 g/mol, XLogP of 3.99, 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-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]piperidin-1-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 172590089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).