[(3R)-1-[8-fluoro-6-[5-(pyridin-3-ylmethylcarbamoyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]quinolin-4-yl]piperidin-3-yl]carbamic acid

C29H26FN7O3 — CID 135145739

IUPAC[(3R)-1-[8-fluoro-6-[5-(pyridin-3-ylmethylcarbamoyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]quinolin-4-yl]piperidin-3-yl]carbamic acid
SMILESO=C(O)N[C@@H]1CCCN(c2ccnc3c(F)cc(-c4c[nH]c5ncc(C(=O)NCc6cccnc6)cc45)cc23)C1
InChIInChI=1S/C29H26FN7O3/c30-24-11-18(9-22-25(5-7-32-26(22)24)37-8-2-4-20(16-37)36-29(39)40)23-15-34-27-21(23)10-19(14-33-27)28(38)35-13-17-3-1-6-31-12-17/h1,3,5-7,9-12,14-15,20,36H,2,4,8,13,16H2,(H,33,34)(H,35,38)(H,39,40)/t20-/m1/s1
InChIKeyOUAVALDLDAKMMB-HXUWFJFHSA-N
MW539.57 g/mol
LogP4.48
Rot. Bonds6

About [(3R)-1-[8-fluoro-6-[5-(pyridin-3-ylmethylcarbamoyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]quinolin-4-yl]piperidin-3-yl]carbamic acid

[(3R)-1-[8-fluoro-6-[5-(pyridin-3-ylmethylcarbamoyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]quinolin-4-yl]piperidin-3-yl]carbamic acid (PubChem CID 135145739) has the molecular formula C29H26FN7O3 and a molecular weight of 539.57 g/mol. Its IUPAC name is [(3R)-1-[8-fluoro-6-[5-(pyridin-3-ylmethylcarbamoyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]quinolin-4-yl]piperidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[(3R)-1-[8-fluoro-6-[5-(pyridin-3-ylmethylcarbamoyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]quinolin-4-yl]piperidin-3-yl]carbamic acid
PubChem CID135145739
Molecular FormulaC29H26FN7O3
Molecular Weight539.57 g/mol
Exact Mass539.21
IUPAC Name[(3R)-1-[8-fluoro-6-[5-(pyridin-3-ylmethylcarbamoyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]quinolin-4-yl]piperidin-3-yl]carbamic acid
SMILESO=C(O)N[C@@H]1CCCN(c2ccnc3c(F)cc(-c4c[nH]c5ncc(C(=O)NCc6cccnc6)cc45)cc23)C1
InChIInChI=1S/C29H26FN7O3/c30-24-11-18(9-22-25(5-7-32-26(22)24)37-8-2-4-20(16-37)36-29(39)40)23-15-34-27-21(23)10-19(14-33-27)28(38)35-13-17-3-1-6-31-12-17/h1,3,5-7,9-12,14-15,20,36H,2,4,8,13,16H2,(H,33,34)(H,35,38)(H,39,40)/t20-/m1/s1
InChIKeyOUAVALDLDAKMMB-HXUWFJFHSA-N
XLogP4.48
TPSA136.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.57
LogP ≤ 54.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze [(3R)-1-[8-fluoro-6-[5-(pyridin-3-ylmethylcarbamoyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]quinolin-4-yl]piperidin-3-yl]carbamic acid with MolForge

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Related Compounds

3-[4-[(3R)-3-aminopiperidin-1-yl]-8-fluoroquinolin-6-yl]-N-(pyrimidin-5-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 135145484
[(3R)-1-(6-bromo-8-fluoroquinolin-4-yl)piperidin-3-yl]carbamic acid
CID 135145610
[3-(8-fluoro-4-piperidin-1-ylquinolin-6-yl)-5-(pyrimidin-5-ylmethylcarbamoyl)pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite
CID 135169342
3-(3-aminoquinolin-6-yl)-N-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 135145547
5-piperidin-1-yl-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
CID 109226474
N-[1-[7-(trifluoromethyl)quinolin-4-yl]piperidin-3-yl]pyridine-3-carboxamide
CID 175651784
N-cyclopropyl-3-[3-[[[3-[(4-fluorophenyl)methylcarbamoyl]-2-pyridinyl]amino]methyl]-5-propan-2-yloxyphenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 122688110
6-(3-methylpiperidin-1-yl)-2-phenyl-N-(pyridin-3-ylmethyl)pyrimidine-4-carboxamide
CID 112854110
1-(4-chloro-8-fluoroquinolin-7-yl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 133453904
6-(2-fluoro-4-methylphenyl)-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
CID 153360760
tert-butyl N-[1-[5-bromo-3-(pyridin-3-ylmethylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate
CID 67080983
5-(3-methylpiperidin-1-yl)-N-(pyridin-3-ylmethyl)pyrazine-2-carboxamide
CID 109283250

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[8-fluoro-6-[5-(pyridin-3-ylmethylcarbamoyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]quinolin-4-yl]piperidin-3-yl]carbamic acid?
The IUPAC name of [(3R)-1-[8-fluoro-6-[5-(pyridin-3-ylmethylcarbamoyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]quinolin-4-yl]piperidin-3-yl]carbamic acid (CID 135145739) is [(3R)-1-[8-fluoro-6-[5-(pyridin-3-ylmethylcarbamoyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]quinolin-4-yl]piperidin-3-yl]carbamic acid.
What is the SMILES notation for [(3R)-1-[8-fluoro-6-[5-(pyridin-3-ylmethylcarbamoyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]quinolin-4-yl]piperidin-3-yl]carbamic acid?
The canonical SMILES for [(3R)-1-[8-fluoro-6-[5-(pyridin-3-ylmethylcarbamoyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]quinolin-4-yl]piperidin-3-yl]carbamic acid is O=C(O)N[C@@H]1CCCN(c2ccnc3c(F)cc(-c4c[nH]c5ncc(C(=O)NCc6cccnc6)cc45)cc23)C1.
What is the InChIKey of [(3R)-1-[8-fluoro-6-[5-(pyridin-3-ylmethylcarbamoyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]quinolin-4-yl]piperidin-3-yl]carbamic acid?
The InChIKey is OUAVALDLDAKMMB-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H26FN7O3/c30-24-11-18(9-22-25(5-7-32-26(22)24)37-8-2-4-20(16-37)36-29(39)40)23-15-34-27-21(23)10-19(14-33-27)28(38)35-13-17-3-1-6-31-12-17/h1,3,5-7,9-12,14-15,20,36H,2,4,8,13,16H2,(H,33,34)(H,35,38)(H,39,40)/t20-/m1/s1.
What are the key properties of [(3R)-1-[8-fluoro-6-[5-(pyridin-3-ylmethylcarbamoyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]quinolin-4-yl]piperidin-3-yl]carbamic acid?
[(3R)-1-[8-fluoro-6-[5-(pyridin-3-ylmethylcarbamoyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]quinolin-4-yl]piperidin-3-yl]carbamic acid has a molecular weight of 539.57 g/mol, XLogP of 4.48, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[8-fluoro-6-[5-(pyridin-3-ylmethylcarbamoyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]quinolin-4-yl]piperidin-3-yl]carbamic acid is sourced from PubChem (CID 135145739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).