tert-butyl 5-bromo-4-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-(pyridine-3-carbonylamino)pyrrolo[2,3-b]pyridine-1-carboxylate

C28H35BrN6O5 — CID 67045305

IUPACtert-butyl 5-bromo-4-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-(pyridine-3-carbonylamino)pyrrolo[2,3-b]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCN(c2c(Br)cnc3c2c(NC(=O)c2cccnc2)cn3C(=O)OC(C)(C)C)C1
InChIInChI=1S/C28H35BrN6O5/c1-27(2,3)39-25(37)32-18-10-8-12-34(15-18)22-19(29)14-31-23-21(22)20(16-35(23)26(38)40-28(4,5)6)33-24(36)17-9-7-11-30-13-17/h7,9,11,13-14,16,18H,8,10,12,15H2,1-6H3,(H,32,37)(H,33,36)/t18-/m1/s1
InChIKeyZHNPNTAYZQLRBG-GOSISDBHSA-N
MW615.53 g/mol
LogP5.72
Rot. Bonds4

About tert-butyl 5-bromo-4-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-(pyridine-3-carbonylamino)pyrrolo[2,3-b]pyridine-1-carboxylate

tert-butyl 5-bromo-4-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-(pyridine-3-carbonylamino)pyrrolo[2,3-b]pyridine-1-carboxylate (PubChem CID 67045305) has the molecular formula C28H35BrN6O5 and a molecular weight of 615.53 g/mol. Its IUPAC name is tert-butyl 5-bromo-4-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-(pyridine-3-carbonylamino)pyrrolo[2,3-b]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-bromo-4-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-(pyridine-3-carbonylamino)pyrrolo[2,3-b]pyridine-1-carboxylate
PubChem CID67045305
Molecular FormulaC28H35BrN6O5
Molecular Weight615.53 g/mol
Exact Mass614.19
IUPAC Nametert-butyl 5-bromo-4-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-(pyridine-3-carbonylamino)pyrrolo[2,3-b]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCN(c2c(Br)cnc3c2c(NC(=O)c2cccnc2)cn3C(=O)OC(C)(C)C)C1
InChIInChI=1S/C28H35BrN6O5/c1-27(2,3)39-25(37)32-18-10-8-12-34(15-18)22-19(29)14-31-23-21(22)20(16-35(23)26(38)40-28(4,5)6)33-24(36)17-9-7-11-30-13-17/h7,9,11,13-14,16,18H,8,10,12,15H2,1-6H3,(H,32,37)(H,33,36)/t18-/m1/s1
InChIKeyZHNPNTAYZQLRBG-GOSISDBHSA-N
XLogP5.72
TPSA127.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.53
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl 5-bromo-4-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-(pyridine-3-carbonylamino)pyrrolo[2,3-b]pyridine-1-carboxylate with MolForge

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Related Compounds

tert-butyl N-[1-[5-bromo-3-(pyridin-3-ylmethylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate
CID 67080983
tert-butyl N-[(3R)-1-[5-bromo-3-[(5-methylpyrazine-2-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate
CID 67045343
tert-butyl N-(1-pyridin-3-ylpiperidin-3-yl)carbamate;1-pyridin-3-ylpiperidin-3-amine
CID 167592653
[1-[5-bromo-3-(pyridine-3-carbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl]carbamic acid
CID 67045027
tert-butyl N-[1-[3-[(6-bromopyridine-2-carbonyl)amino]-4-pyridinyl]piperidin-3-yl]carbamate
CID 87669835
tert-butyl N-[(3R)-1-[5-bromo-3-[[1-[(4-methoxyphenyl)methyl]pyrazole-4-carbonyl]amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate
CID 67045242
tert-butyl N-[(3R)-1-(2-bromo-6-formylphenyl)piperidin-3-yl]carbamate
CID 58423167
tert-butyl N-[(3S)-1-pyridin-3-ylpyrrolidin-3-yl]carbamate
CID 131747678
tert-butyl N-[(3S)-1-(5-bromo-4-methyl-2-pyridinyl)piperidin-3-yl]carbamate
CID 169408080
tert-butyl N-[(3R)-1-(5-bromo-4-methyl-2-pyridinyl)piperidin-3-yl]carbamate
CID 169408081
tert-butyl N-[(3R)-1-[5-bromo-3-[(2-methyl-1,3-oxazole-4-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate
CID 67045494
tert-butyl N-[(3R)-1-[5-bromo-3-(3-fluoroanilino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate
CID 67081626

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-bromo-4-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-(pyridine-3-carbonylamino)pyrrolo[2,3-b]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 5-bromo-4-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-(pyridine-3-carbonylamino)pyrrolo[2,3-b]pyridine-1-carboxylate (CID 67045305) is tert-butyl 5-bromo-4-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-(pyridine-3-carbonylamino)pyrrolo[2,3-b]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-bromo-4-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-(pyridine-3-carbonylamino)pyrrolo[2,3-b]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 5-bromo-4-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-(pyridine-3-carbonylamino)pyrrolo[2,3-b]pyridine-1-carboxylate is CC(C)(C)OC(=O)N[C@@H]1CCCN(c2c(Br)cnc3c2c(NC(=O)c2cccnc2)cn3C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 5-bromo-4-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-(pyridine-3-carbonylamino)pyrrolo[2,3-b]pyridine-1-carboxylate?
The InChIKey is ZHNPNTAYZQLRBG-GOSISDBHSA-N. The full InChI is InChI=1S/C28H35BrN6O5/c1-27(2,3)39-25(37)32-18-10-8-12-34(15-18)22-19(29)14-31-23-21(22)20(16-35(23)26(38)40-28(4,5)6)33-24(36)17-9-7-11-30-13-17/h7,9,11,13-14,16,18H,8,10,12,15H2,1-6H3,(H,32,37)(H,33,36)/t18-/m1/s1.
What are the key properties of tert-butyl 5-bromo-4-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-(pyridine-3-carbonylamino)pyrrolo[2,3-b]pyridine-1-carboxylate?
tert-butyl 5-bromo-4-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-(pyridine-3-carbonylamino)pyrrolo[2,3-b]pyridine-1-carboxylate has a molecular weight of 615.53 g/mol, XLogP of 5.72, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-bromo-4-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-(pyridine-3-carbonylamino)pyrrolo[2,3-b]pyridine-1-carboxylate is sourced from PubChem (CID 67045305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).