N-[5-bromo-4-[(3R)-3-[cyclopropyl(methyl)amino]piperidin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide

C22H25BrN6O — CID 67045110

IUPACN-[5-bromo-4-[(3R)-3-[cyclopropyl(methyl)amino]piperidin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide
SMILESCN(C1CC1)[C@@H]1CCCN(c2c(Br)cnc3[nH]cc(NC(=O)c4cccnc4)c23)C1
InChIInChI=1S/C22H25BrN6O/c1-28(15-6-7-15)16-5-3-9-29(13-16)20-17(23)11-25-21-19(20)18(12-26-21)27-22(30)14-4-2-8-24-10-14/h2,4,8,10-12,15-16H,3,5-7,9,13H2,1H3,(H,25,26)(H,27,30)/t16-/m1/s1
InChIKeyZVFXELAIJFJKFE-MRXNPFEDSA-N
MW469.39 g/mol
LogP4.04
Rot. Bonds5

About N-[5-bromo-4-[(3R)-3-[cyclopropyl(methyl)amino]piperidin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide

N-[5-bromo-4-[(3R)-3-[cyclopropyl(methyl)amino]piperidin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide (PubChem CID 67045110) has the molecular formula C22H25BrN6O and a molecular weight of 469.39 g/mol. Its IUPAC name is N-[5-bromo-4-[(3R)-3-[cyclopropyl(methyl)amino]piperidin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[5-bromo-4-[(3R)-3-[cyclopropyl(methyl)amino]piperidin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide
PubChem CID67045110
Molecular FormulaC22H25BrN6O
Molecular Weight469.39 g/mol
Exact Mass468.13
IUPAC NameN-[5-bromo-4-[(3R)-3-[cyclopropyl(methyl)amino]piperidin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide
SMILESCN(C1CC1)[C@@H]1CCCN(c2c(Br)cnc3[nH]cc(NC(=O)c4cccnc4)c23)C1
InChIInChI=1S/C22H25BrN6O/c1-28(15-6-7-15)16-5-3-9-29(13-16)20-17(23)11-25-21-19(20)18(12-26-21)27-22(30)14-4-2-8-24-10-14/h2,4,8,10-12,15-16H,3,5-7,9,13H2,1H3,(H,25,26)(H,27,30)/t16-/m1/s1
InChIKeyZVFXELAIJFJKFE-MRXNPFEDSA-N
XLogP4.04
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.39
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[(3R)-3-aminopyrrolidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide;hydrochloride
CID 67045272
[1-[5-bromo-3-(pyridine-3-carbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl]carbamic acid
CID 67045027
[3-[4-[5-bromo-3-(pyridine-3-carbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-oxopropyl]carbamic acid
CID 68760836
[(3R)-1-[5-bromo-3-(oxolane-2-carbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]-tert-butylcarbamic acid
CID 67045435
tert-butyl N-(azetidin-3-yl)-N-[5-bromo-3-(pyridine-3-carbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]carbamate
CID 91188743
[1-[5-bromo-3-(2-methylpropylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]-methylcarbamic acid
CID 67081648
N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]cyclobutanecarboxamide
CID 44515341
amino-[(3R)-1-[3-(pyrazine-2-carbonylamino)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid
CID 174629298
tert-butyl N-[1-[5-bromo-3-(pyridin-3-ylmethylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate
CID 67080983
N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 71679468
N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylacetamide;hydrochloride
CID 67045974
N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]cyclopropanecarboxamide;dihydrochloride
CID 131749450

Frequently Asked Questions

What is the IUPAC name of N-[5-bromo-4-[(3R)-3-[cyclopropyl(methyl)amino]piperidin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide?
The IUPAC name of N-[5-bromo-4-[(3R)-3-[cyclopropyl(methyl)amino]piperidin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide (CID 67045110) is N-[5-bromo-4-[(3R)-3-[cyclopropyl(methyl)amino]piperidin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[5-bromo-4-[(3R)-3-[cyclopropyl(methyl)amino]piperidin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[5-bromo-4-[(3R)-3-[cyclopropyl(methyl)amino]piperidin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide is CN(C1CC1)[C@@H]1CCCN(c2c(Br)cnc3[nH]cc(NC(=O)c4cccnc4)c23)C1.
What is the InChIKey of N-[5-bromo-4-[(3R)-3-[cyclopropyl(methyl)amino]piperidin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide?
The InChIKey is ZVFXELAIJFJKFE-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H25BrN6O/c1-28(15-6-7-15)16-5-3-9-29(13-16)20-17(23)11-25-21-19(20)18(12-26-21)27-22(30)14-4-2-8-24-10-14/h2,4,8,10-12,15-16H,3,5-7,9,13H2,1H3,(H,25,26)(H,27,30)/t16-/m1/s1.
What are the key properties of N-[5-bromo-4-[(3R)-3-[cyclopropyl(methyl)amino]piperidin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide?
N-[5-bromo-4-[(3R)-3-[cyclopropyl(methyl)amino]piperidin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide has a molecular weight of 469.39 g/mol, XLogP of 4.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-bromo-4-[(3R)-3-[cyclopropyl(methyl)amino]piperidin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide is sourced from PubChem (CID 67045110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).