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

C27H37FN6O4 — CID 176562750

IUPACtert-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
SMILESCc1cn([C@H]2CCN(CC3(F)CCN(C(=O)OC(C)(C)C)CC3)C2)c2ncc(N3CCC(=O)NC3=O)cc12
InChIInChI=1S/C27H37FN6O4/c1-18-15-34(23-21(18)13-20(14-29-23)33-10-6-22(35)30-24(33)36)19-5-9-31(16-19)17-27(28)7-11-32(12-8-27)25(37)38-26(2,3)4/h13-15,19H,5-12,16-17H2,1-4H3,(H,30,35,36)/t19-/m0/s1
InChIKeyCRGUPTMBRYZHQX-IBGZPJMESA-N
MW528.63 g/mol
LogP3.78
Rot. Bonds4

About 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

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 (PubChem CID 176562750) has the molecular formula C27H37FN6O4 and a molecular weight of 528.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID176562750
Molecular FormulaC27H37FN6O4
Molecular Weight528.63 g/mol
Exact Mass528.29
IUPAC Nametert-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
SMILESCc1cn([C@H]2CCN(CC3(F)CCN(C(=O)OC(C)(C)C)CC3)C2)c2ncc(N3CCC(=O)NC3=O)cc12
InChIInChI=1S/C27H37FN6O4/c1-18-15-34(23-21(18)13-20(14-29-23)33-10-6-22(35)30-24(33)36)19-5-9-31(16-19)17-27(28)7-11-32(12-8-27)25(37)38-26(2,3)4/h13-15,19H,5-12,16-17H2,1-4H3,(H,30,35,36)/t19-/m0/s1
InChIKeyCRGUPTMBRYZHQX-IBGZPJMESA-N
XLogP3.78
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 ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 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-[[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
tert-butyl 3-(5-bromo-3-methylpyrrolo[2,3-b]pyridin-1-yl)pyrrolidine-1-carboxylate
CID 176563472
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
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
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 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-[[(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-(2,4-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-[[(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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cn([C@H]2CCN(CC3(F)CCN(C(=O)OC(C)(C)C)CC3)C2)c2ncc(N3CCC(=O)NC3=O)cc12.
What is the InChIKey of 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?
The InChIKey is CRGUPTMBRYZHQX-IBGZPJMESA-N. The full InChI is InChI=1S/C27H37FN6O4/c1-18-15-34(23-21(18)13-20(14-29-23)33-10-6-22(35)30-24(33)36)19-5-9-31(16-19)17-27(28)7-11-32(12-8-27)25(37)38-26(2,3)4/h13-15,19H,5-12,16-17H2,1-4H3,(H,30,35,36)/t19-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 528.63 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176562750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).