tert-butyl N-[5-bromo-3-[(6-methoxypyridine-2-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-[(3R)-piperidin-3-yl]carbamate

C24H29BrN6O4 — CID 91353440

IUPACtert-butyl N-[5-bromo-3-[(6-methoxypyridine-2-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-[(3R)-piperidin-3-yl]carbamate
SMILESCOc1cccc(C(=O)Nc2c[nH]c3ncc(Br)c(N(C(=O)OC(C)(C)C)[C@@H]4CCCNC4)c23)n1
InChIInChI=1S/C24H29BrN6O4/c1-24(2,3)35-23(33)31(14-7-6-10-26-11-14)20-15(25)12-27-21-19(20)17(13-28-21)30-22(32)16-8-5-9-18(29-16)34-4/h5,8-9,12-14,26H,6-7,10-11H2,1-4H3,(H,27,28)(H,30,32)/t14-/m1/s1
InChIKeyKAHVQSJLFRIXAX-CQSZACIVSA-N
MW545.44 g/mol
LogP4.47
Rot. Bonds5

About tert-butyl N-[5-bromo-3-[(6-methoxypyridine-2-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-[(3R)-piperidin-3-yl]carbamate

tert-butyl N-[5-bromo-3-[(6-methoxypyridine-2-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-[(3R)-piperidin-3-yl]carbamate (PubChem CID 91353440) has the molecular formula C24H29BrN6O4 and a molecular weight of 545.44 g/mol. Its IUPAC name is tert-butyl N-[5-bromo-3-[(6-methoxypyridine-2-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-[(3R)-piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-bromo-3-[(6-methoxypyridine-2-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-[(3R)-piperidin-3-yl]carbamate
PubChem CID91353440
Molecular FormulaC24H29BrN6O4
Molecular Weight545.44 g/mol
Exact Mass544.14
IUPAC Nametert-butyl N-[5-bromo-3-[(6-methoxypyridine-2-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-[(3R)-piperidin-3-yl]carbamate
SMILESCOc1cccc(C(=O)Nc2c[nH]c3ncc(Br)c(N(C(=O)OC(C)(C)C)[C@@H]4CCCNC4)c23)n1
InChIInChI=1S/C24H29BrN6O4/c1-24(2,3)35-23(33)31(14-7-6-10-26-11-14)20-15(25)12-27-21-19(20)17(13-28-21)30-22(32)16-8-5-9-18(29-16)34-4/h5,8-9,12-14,26H,6-7,10-11H2,1-4H3,(H,27,28)(H,30,32)/t14-/m1/s1
InChIKeyKAHVQSJLFRIXAX-CQSZACIVSA-N
XLogP4.47
TPSA121.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.44
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[5-bromo-3-[(6-methoxypyridine-2-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-[(3R)-piperidin-3-yl]carbamate with MolForge

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Related Compounds

N-[3-[[6-bromo-2-(4-methoxyphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]propyl]pyridine-3-carboxamide
CID 70681031
N-[3-[[6-bromo-2-(4-methoxyphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]propyl]benzamide
CID 70695760
7-cyclopentyl-N-(3-methoxyphenyl)-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 162646844
7-cyclopentyl-N-(4-methoxyphenyl)-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 162665138
(4-(3-bromopyridin-2-yloxy)phenyl)(1H-imidazo[4,5-b]pyridin-2-yl)methanone
CID 59326825
US9593097, Example 436
CID 121409285
US9593097, Example 457
CID 121409449
6-(4-bromophenyl)-N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]pyrimidine-4-carboxamide
CID 127034163
3-(2-methoxy-3-pyridinyl)-N-[2-[4-(methylamino)pyridin-1-ium-1-yl]ethyl]imidazo[1,2-a]pyridine-7-carboxamide formate
CID 153534282
US11312716, Example 37
CID 122446277
US10759794, Example 47
CID 129225977
US10759794, Example 74
CID 129225991

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-bromo-3-[(6-methoxypyridine-2-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-[(3R)-piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[5-bromo-3-[(6-methoxypyridine-2-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-[(3R)-piperidin-3-yl]carbamate (CID 91353440) is tert-butyl N-[5-bromo-3-[(6-methoxypyridine-2-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-[(3R)-piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-bromo-3-[(6-methoxypyridine-2-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-[(3R)-piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-bromo-3-[(6-methoxypyridine-2-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-[(3R)-piperidin-3-yl]carbamate is COc1cccc(C(=O)Nc2c[nH]c3ncc(Br)c(N(C(=O)OC(C)(C)C)[C@@H]4CCCNC4)c23)n1.
What is the InChIKey of tert-butyl N-[5-bromo-3-[(6-methoxypyridine-2-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-[(3R)-piperidin-3-yl]carbamate?
The InChIKey is KAHVQSJLFRIXAX-CQSZACIVSA-N. The full InChI is InChI=1S/C24H29BrN6O4/c1-24(2,3)35-23(33)31(14-7-6-10-26-11-14)20-15(25)12-27-21-19(20)17(13-28-21)30-22(32)16-8-5-9-18(29-16)34-4/h5,8-9,12-14,26H,6-7,10-11H2,1-4H3,(H,27,28)(H,30,32)/t14-/m1/s1.
What are the key properties of tert-butyl N-[5-bromo-3-[(6-methoxypyridine-2-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-[(3R)-piperidin-3-yl]carbamate?
tert-butyl N-[5-bromo-3-[(6-methoxypyridine-2-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-[(3R)-piperidin-3-yl]carbamate has a molecular weight of 545.44 g/mol, XLogP of 4.47, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-bromo-3-[(6-methoxypyridine-2-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-[(3R)-piperidin-3-yl]carbamate is sourced from PubChem (CID 91353440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).