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

C28H39FN6O4 — CID 176562621

IUPACtert-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
SMILESCc1cn(C2CCN(CC3(F)CCN(C(=O)OC(C)(C)C)CC3)CC2)c2ncc(N3CCC(=O)NC3=O)cc12
InChIInChI=1S/C28H39FN6O4/c1-19-17-35(24-22(19)15-21(16-30-24)34-12-7-23(36)31-25(34)37)20-5-10-32(11-6-20)18-28(29)8-13-33(14-9-28)26(38)39-27(2,3)4/h15-17,20H,5-14,18H2,1-4H3,(H,31,36,37)
InChIKeyGRTRBWMIRMSBCT-UHFFFAOYSA-N
MW542.66 g/mol
LogP4.17
Rot. Bonds4

About 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

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 (PubChem CID 176562621) has the molecular formula C28H39FN6O4 and a molecular weight of 542.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID176562621
Molecular FormulaC28H39FN6O4
Molecular Weight542.66 g/mol
Exact Mass542.30
IUPAC Nametert-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
SMILESCc1cn(C2CCN(CC3(F)CCN(C(=O)OC(C)(C)C)CC3)CC2)c2ncc(N3CCC(=O)NC3=O)cc12
InChIInChI=1S/C28H39FN6O4/c1-19-17-35(24-22(19)15-21(16-30-24)34-12-7-23(36)31-25(34)37)20-5-10-32(11-6-20)18-28(29)8-13-33(14-9-28)26(38)39-27(2,3)4/h15-17,20H,5-14,18H2,1-4H3,(H,31,36,37)
InChIKeyGRTRBWMIRMSBCT-UHFFFAOYSA-N
XLogP4.17
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 ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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-[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-[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-(2,4-dioxo-1,3-diazinan-1-yl)indazol-1-yl]piperidin-1-yl]methyl]-4-fluoropiperidine-1-carboxylate
CID 169195490
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
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
1-[3-methyl-1-(1-oxa-9-azaspiro[5.5]undecan-3-yl)pyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione
CID 176563494
4-[[9-[5-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylpyrrolo[2,3-b]pyridin-1-yl]-3-azaspiro[5.5]undecan-3-yl]methyl]-3,3-difluoroborinane-1-carbonitrile
CID 176563695
tert-butyl 3-(5-bromo-3-methylpyrrolo[2,3-b]pyridin-1-yl)pyrrolidine-1-carboxylate
CID 176563472
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-[[5-(5-bromo-3-methylpyrrolo[2,3-b]pyridin-1-yl)-1,3-dioxan-2-yl]methyl]piperazine-1-carboxylate
CID 176562098
tert-butyl 4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-1-yl]methyl]piperidine-1-carboxylate
CID 170749549

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cn(C2CCN(CC3(F)CCN(C(=O)OC(C)(C)C)CC3)CC2)c2ncc(N3CCC(=O)NC3=O)cc12.
What is the InChIKey of 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?
The InChIKey is GRTRBWMIRMSBCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39FN6O4/c1-19-17-35(24-22(19)15-21(16-30-24)34-12-7-23(36)31-25(34)37)20-5-10-32(11-6-20)18-28(29)8-13-33(14-9-28)26(38)39-27(2,3)4/h15-17,20H,5-14,18H2,1-4H3,(H,31,36,37).
What are the key properties of 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?
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 has a molecular weight of 542.66 g/mol, XLogP of 4.17, 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-[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 is sourced from PubChem (CID 176562621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).