tert-butyl N-[5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]-N-[(4-chlorophenyl)methyl]carbamate;methane

C26H28BrClN4O2 — CID 143680504

IUPACtert-butyl N-[5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]-N-[(4-chlorophenyl)methyl]carbamate;methane
SMILESC.CC(C)(C)OC(=O)N(Cc1ccc(Cl)cc1)c1ccc(Cc2c[nH]c3ncc(Br)cc23)cn1
InChIInChI=1S/C25H24BrClN4O2.CH4/c1-25(2,3)33-24(32)31(15-16-4-7-20(27)8-5-16)22-9-6-17(12-28-22)10-18-13-29-23-21(18)11-19(26)14-30-23;/h4-9,11-14H,10,15H2,1-3H3,(H,29,30);1H4
InChIKeyQXDIHNYWMMZFKK-UHFFFAOYSA-N
MW543.89 g/mol
LogP7.54
Rot. Bonds5

About tert-butyl N-[5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]-N-[(4-chlorophenyl)methyl]carbamate;methane

tert-butyl N-[5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]-N-[(4-chlorophenyl)methyl]carbamate;methane (PubChem CID 143680504) has the molecular formula C26H28BrClN4O2 and a molecular weight of 543.89 g/mol. Its IUPAC name is tert-butyl N-[5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]-N-[(4-chlorophenyl)methyl]carbamate;methane.

Molecular Properties

Compound Nametert-butyl N-[5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]-N-[(4-chlorophenyl)methyl]carbamate;methane
PubChem CID143680504
Molecular FormulaC26H28BrClN4O2
Molecular Weight543.89 g/mol
Exact Mass542.11
IUPAC Nametert-butyl N-[5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]-N-[(4-chlorophenyl)methyl]carbamate;methane
SMILESC.CC(C)(C)OC(=O)N(Cc1ccc(Cl)cc1)c1ccc(Cc2c[nH]c3ncc(Br)cc23)cn1
InChIInChI=1S/C25H24BrClN4O2.CH4/c1-25(2,3)33-24(32)31(15-16-4-7-20(27)8-5-16)22-9-6-17(12-28-22)10-18-13-29-23-21(18)11-19(26)14-30-23;/h4-9,11-14H,10,15H2,1-3H3,(H,29,30);1H4
InChIKeyQXDIHNYWMMZFKK-UHFFFAOYSA-N
XLogP7.54
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.89
LogP ≤ 57.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]-N-[(4-chlorophenyl)methyl]carbamate;methane with MolForge

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Related Compounds

N-benzyl-6-chloro-N-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine
CID 49830313
6-chloro-N,N-bis(2-methoxyethyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine
CID 49830323
1-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]-2-methylpropan-2-ol
CID 49830324
N-[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]butanamide
CID 49830327
N-[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-yl]pentanamide
CID 49830337
methyl 3-[4-[6-(benzylamino)-3-chloro-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate
CID 86293961
tert-butyl 3-[[[5-chloro-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]amino]methyl]pyrrolidine-1-carboxylate
CID 90412827
US10995089, Example 4
CID 129135169
methyl 3-[4-[6-(benzylamino)-2-pyridinyl]-5-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate
CID 90412259
US10995089, Example 21
CID 129135150
tert-butyl N-[2-[[5-bromo-2-(4-fluorophenyl)-1-methyl-3-pyridin-4-ylpyrrolo[2,3-b]pyridin-6-yl]amino]-2-oxoethyl]carbamate
CID 22965730
N-[(4-chlorophenyl)methyl]-6-fluoro-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine
CID 52933059

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]-N-[(4-chlorophenyl)methyl]carbamate;methane?
The IUPAC name of tert-butyl N-[5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]-N-[(4-chlorophenyl)methyl]carbamate;methane (CID 143680504) is tert-butyl N-[5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]-N-[(4-chlorophenyl)methyl]carbamate;methane.
What is the SMILES notation for tert-butyl N-[5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]-N-[(4-chlorophenyl)methyl]carbamate;methane?
The canonical SMILES for tert-butyl N-[5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]-N-[(4-chlorophenyl)methyl]carbamate;methane is C.CC(C)(C)OC(=O)N(Cc1ccc(Cl)cc1)c1ccc(Cc2c[nH]c3ncc(Br)cc23)cn1.
What is the InChIKey of tert-butyl N-[5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]-N-[(4-chlorophenyl)methyl]carbamate;methane?
The InChIKey is QXDIHNYWMMZFKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrClN4O2.CH4/c1-25(2,3)33-24(32)31(15-16-4-7-20(27)8-5-16)22-9-6-17(12-28-22)10-18-13-29-23-21(18)11-19(26)14-30-23;/h4-9,11-14H,10,15H2,1-3H3,(H,29,30);1H4.
What are the key properties of tert-butyl N-[5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]-N-[(4-chlorophenyl)methyl]carbamate;methane?
tert-butyl N-[5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]-N-[(4-chlorophenyl)methyl]carbamate;methane has a molecular weight of 543.89 g/mol, XLogP of 7.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]-N-[(4-chlorophenyl)methyl]carbamate;methane is sourced from PubChem (CID 143680504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).