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

C26H25BrFN5O3 — CID 22965730

IUPACtert-butyl N-[2-[[5-bromo-2-(4-fluorophenyl)-1-methyl-3-pyridin-4-ylpyrrolo[2,3-b]pyridin-6-yl]amino]-2-oxoethyl]carbamate
SMILESCn1c(-c2ccc(F)cc2)c(-c2ccncc2)c2cc(Br)c(NC(=O)CNC(=O)OC(C)(C)C)nc21
InChIInChI=1S/C26H25BrFN5O3/c1-26(2,3)36-25(35)30-14-20(34)31-23-19(27)13-18-21(15-9-11-29-12-10-15)22(33(4)24(18)32-23)16-5-7-17(28)8-6-16/h5-13H,14H2,1-4H3,(H,30,35)(H,31,32,34)
InChIKeyYWNBRHFPRXGTIK-UHFFFAOYSA-N
MW554.42 g/mol
LogP5.67
Rot. Bonds5

About 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

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 (PubChem CID 22965730) has the molecular formula C26H25BrFN5O3 and a molecular weight of 554.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-butyl N-[2-[[5-bromo-2-(4-fluorophenyl)-1-methyl-3-pyridin-4-ylpyrrolo[2,3-b]pyridin-6-yl]amino]-2-oxoethyl]carbamate
PubChem CID22965730
Molecular FormulaC26H25BrFN5O3
Molecular Weight554.42 g/mol
Exact Mass553.11
IUPAC Nametert-butyl N-[2-[[5-bromo-2-(4-fluorophenyl)-1-methyl-3-pyridin-4-ylpyrrolo[2,3-b]pyridin-6-yl]amino]-2-oxoethyl]carbamate
SMILESCn1c(-c2ccc(F)cc2)c(-c2ccncc2)c2cc(Br)c(NC(=O)CNC(=O)OC(C)(C)C)nc21
InChIInChI=1S/C26H25BrFN5O3/c1-26(2,3)36-25(35)30-14-20(34)31-23-19(27)13-18-21(15-9-11-29-12-10-15)22(33(4)24(18)32-23)16-5-7-17(28)8-6-16/h5-13H,14H2,1-4H3,(H,30,35)(H,31,32,34)
InChIKeyYWNBRHFPRXGTIK-UHFFFAOYSA-N
XLogP5.67
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.42
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Cyclohexyl-[4-(1-acetyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]-amine
CID 44415978
US10202375, Example 2
CID 121271673
(R)-tert-butyl 3-(2-fluorophenyl)-1-oxo-1-((3-(1-phenylcyclopropyl)-3H-imidazo[4,5-b]pyridin-2-yl)methylamino)propan-2-ylcarbamate
CID 44447280
(R)-tert-butyl 3-(2,5-difluorophenyl)-1-oxo-1-((3-(1-phenylcyclopropyl)-3H-imidazo[4,5-b]pyridin-2-yl)methylamino)propan-2-ylcarbamate
CID 44447285
(R)-tert-butyl 3-(2,3-difluorophenyl)-1-oxo-1-((3-(1-phenylcyclopropyl)-3H-imidazo[4,5-b]pyridin-2-yl)methylamino)propan-2-ylcarbamate
CID 44447286
(R)-tert-butyl 3-(2,6-difluorophenyl)-1-oxo-1-((3-(1-phenylcyclopropyl)-3H-imidazo[4,5-b]pyridin-2-yl)methylamino)propan-2-ylcarbamate
CID 44447287
(R)-tert-butyl 1-oxo-1-((3-(1-phenylcyclopropyl)-3H-imidazo[4,5-b]pyridin-2-yl)methylamino)-3-(2,3,6-trifluorophenyl)propan-2-ylcarbamate
CID 44447288
tert-butyl N-methyl-N-[3-methyl-5-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]pyridin-2-yl]carbamate
CID 68161730
3-({2-[9-(3-fluorobenzyl)-5,6,8,9-tetrahydro-7H-pyrido[4',3':4,5]pyrrolo[2,3-b]pyridin-7-yl]-2-oxoethyl}amino)-2,2-dimethylpropanoic acid hydrochloride
CID 89523915
2-[4-[4-(2,3-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-N,N-dimethylacetamide
CID 90412283
US9796708, Example 897
CID 90419868
US9981944, Example 77
CID 122478435

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1c(-c2ccc(F)cc2)c(-c2ccncc2)c2cc(Br)c(NC(=O)CNC(=O)OC(C)(C)C)nc21.
What is the InChIKey of 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?
The InChIKey is YWNBRHFPRXGTIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25BrFN5O3/c1-26(2,3)36-25(35)30-14-20(34)31-23-19(27)13-18-21(15-9-11-29-12-10-15)22(33(4)24(18)32-23)16-5-7-17(28)8-6-16/h5-13H,14H2,1-4H3,(H,30,35)(H,31,32,34).
What are the key properties of 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?
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 has a molecular weight of 554.42 g/mol, XLogP of 5.67, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 22965730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).