tert-butyl N-[(3R)-1-[5-bromo-3-(pyridin-3-ylmethylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]-N-methylcarbamate

C24H31BrN6O2 — CID 67081654

IUPACtert-butyl N-[(3R)-1-[5-bromo-3-(pyridin-3-ylmethylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)[C@@H]1CCCN(c2c(Br)cnc3[nH]cc(NCc4cccnc4)c23)C1
InChIInChI=1S/C24H31BrN6O2/c1-24(2,3)33-23(32)30(4)17-8-6-10-31(15-17)21-18(25)13-28-22-20(21)19(14-29-22)27-12-16-7-5-9-26-11-16/h5,7,9,11,13-14,17,27H,6,8,10,12,15H2,1-4H3,(H,28,29)/t17-/m1/s1
InChIKeyNNJWBCKXFZCHJS-QGZVFWFLSA-N
MW515.46 g/mol
LogP5.17
Rot. Bonds5

About tert-butyl N-[(3R)-1-[5-bromo-3-(pyridin-3-ylmethylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]-N-methylcarbamate

tert-butyl N-[(3R)-1-[5-bromo-3-(pyridin-3-ylmethylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]-N-methylcarbamate (PubChem CID 67081654) has the molecular formula C24H31BrN6O2 and a molecular weight of 515.46 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[5-bromo-3-(pyridin-3-ylmethylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-[5-bromo-3-(pyridin-3-ylmethylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]-N-methylcarbamate
PubChem CID67081654
Molecular FormulaC24H31BrN6O2
Molecular Weight515.46 g/mol
Exact Mass514.17
IUPAC Nametert-butyl N-[(3R)-1-[5-bromo-3-(pyridin-3-ylmethylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)[C@@H]1CCCN(c2c(Br)cnc3[nH]cc(NCc4cccnc4)c23)C1
InChIInChI=1S/C24H31BrN6O2/c1-24(2,3)33-23(32)30(4)17-8-6-10-31(15-17)21-18(25)13-28-22-20(21)19(14-29-22)27-12-16-7-5-9-26-11-16/h5,7,9,11,13-14,17,27H,6,8,10,12,15H2,1-4H3,(H,28,29)/t17-/m1/s1
InChIKeyNNJWBCKXFZCHJS-QGZVFWFLSA-N
XLogP5.17
TPSA86.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.46
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[5-bromo-3-(pyridin-3-ylmethylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(3R)-1-[5-bromo-3-(pyridin-3-ylmethylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]-N-methylcarbamate (CID 67081654) is tert-butyl N-[(3R)-1-[5-bromo-3-(pyridin-3-ylmethylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-[5-bromo-3-(pyridin-3-ylmethylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-[5-bromo-3-(pyridin-3-ylmethylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)[C@@H]1CCCN(c2c(Br)cnc3[nH]cc(NCc4cccnc4)c23)C1.
What is the InChIKey of tert-butyl N-[(3R)-1-[5-bromo-3-(pyridin-3-ylmethylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]-N-methylcarbamate?
The InChIKey is NNJWBCKXFZCHJS-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H31BrN6O2/c1-24(2,3)33-23(32)30(4)17-8-6-10-31(15-17)21-18(25)13-28-22-20(21)19(14-29-22)27-12-16-7-5-9-26-11-16/h5,7,9,11,13-14,17,27H,6,8,10,12,15H2,1-4H3,(H,28,29)/t17-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-[5-bromo-3-(pyridin-3-ylmethylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]-N-methylcarbamate?
tert-butyl N-[(3R)-1-[5-bromo-3-(pyridin-3-ylmethylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]-N-methylcarbamate has a molecular weight of 515.46 g/mol, XLogP of 5.17, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-[5-bromo-3-(pyridin-3-ylmethylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 67081654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).