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

C30H41FN6O4 — CID 176563207

IUPACtert-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
SMILESCC(C)(C)OC(=O)N1CCC(F)(CN2CCC(n3cc(C4CC4)c4cc(N5CCC(=O)NC5=O)cnc43)CC2)CC1
InChIInChI=1S/C30H41FN6O4/c1-29(2,3)41-28(40)35-14-9-30(31,10-15-35)19-34-11-6-21(7-12-34)37-18-24(20-4-5-20)23-16-22(17-32-26(23)37)36-13-8-25(38)33-27(36)39/h16-18,20-21H,4-15,19H2,1-3H3,(H,33,38,39)
InChIKeyJSUICGWGLUXGFO-UHFFFAOYSA-N
MW568.69 g/mol
LogP4.74
Rot. Bonds5

About 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

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 (PubChem CID 176563207) has the molecular formula C30H41FN6O4 and a molecular weight of 568.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID176563207
Molecular FormulaC30H41FN6O4
Molecular Weight568.69 g/mol
Exact Mass568.32
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N1CCC(F)(CN2CCC(n3cc(C4CC4)c4cc(N5CCC(=O)NC5=O)cnc43)CC2)CC1
InChIInChI=1S/C30H41FN6O4/c1-29(2,3)41-28(40)35-14-9-30(31,10-15-35)19-34-11-6-21(7-12-34)37-18-24(20-4-5-20)23-16-22(17-32-26(23)37)36-13-8-25(38)33-27(36)39/h16-18,20-21H,4-15,19H2,1-3H3,(H,33,38,39)
InChIKeyJSUICGWGLUXGFO-UHFFFAOYSA-N
XLogP4.74
TPSA100.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.69
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 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
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
1-[3-cyclopropyl-1-[1-[[4-fluoro-1-[3-methyl-4-[1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione
CID 176561998
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
1-[3-methyl-1-(1-methylpiperidin-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione
CID 176561743
tert-butyl 4-[[4-(4-amino-2-fluorophenyl)piperidin-1-yl]methyl]-4-fluoropiperidine-1-carboxylate
CID 172591464
1-[1-[1-[[1-[4-[(2S)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]morpholin-2-yl]-3-methylbenzoyl]-4-fluoropiperidin-4-yl]methyl]piperidin-4-yl]-3-methylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione
CID 178074065
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-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]piperidin-1-yl]methyl]piperidine-1-carboxylate
CID 172590089
tert-butyl 4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-1-yl]methyl]piperidine-1-carboxylate
CID 170749549
1-[3-[1-[(4-fluoropiperidin-4-yl)methyl]piperidin-4-yl]-1-methylindol-6-yl]-1,3-diazinane-2,4-dione
CID 176562739
tert-butyl 4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]-4-fluoropiperidine-1-carboxylate
CID 165137061

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1CCC(F)(CN2CCC(n3cc(C4CC4)c4cc(N5CCC(=O)NC5=O)cnc43)CC2)CC1.
What is the InChIKey of 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?
The InChIKey is JSUICGWGLUXGFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41FN6O4/c1-29(2,3)41-28(40)35-14-9-30(31,10-15-35)19-34-11-6-21(7-12-34)37-18-24(20-4-5-20)23-16-22(17-32-26(23)37)36-13-8-25(38)33-27(36)39/h16-18,20-21H,4-15,19H2,1-3H3,(H,33,38,39).
What are the key properties of 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?
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 has a molecular weight of 568.69 g/mol, XLogP of 4.74, 5 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-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 is sourced from PubChem (CID 176563207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).