[1-[5-bromo-3-(pyridine-3-carbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl]carbamic acid

C18H17BrN6O3 — CID 67045027

IUPAC[1-[5-bromo-3-(pyridine-3-carbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl]carbamic acid
SMILESO=C(O)NC1CCN(c2c(Br)cnc3[nH]cc(NC(=O)c4cccnc4)c23)C1
InChIInChI=1S/C18H17BrN6O3/c19-12-7-21-16-14(15(12)25-5-3-11(9-25)23-18(27)28)13(8-22-16)24-17(26)10-2-1-4-20-6-10/h1-2,4,6-8,11,23H,3,5,9H2,(H,21,22)(H,24,26)(H,27,28)
InChIKeyQOZKCAGOOIEJSQ-UHFFFAOYSA-N
MW445.28 g/mol
LogP2.82
Rot. Bonds4

About [1-[5-bromo-3-(pyridine-3-carbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl]carbamic acid

[1-[5-bromo-3-(pyridine-3-carbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl]carbamic acid (PubChem CID 67045027) has the molecular formula C18H17BrN6O3 and a molecular weight of 445.28 g/mol. Its IUPAC name is [1-[5-bromo-3-(pyridine-3-carbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[1-[5-bromo-3-(pyridine-3-carbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl]carbamic acid
PubChem CID67045027
Molecular FormulaC18H17BrN6O3
Molecular Weight445.28 g/mol
Exact Mass444.05
IUPAC Name[1-[5-bromo-3-(pyridine-3-carbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl]carbamic acid
SMILESO=C(O)NC1CCN(c2c(Br)cnc3[nH]cc(NC(=O)c4cccnc4)c23)C1
InChIInChI=1S/C18H17BrN6O3/c19-12-7-21-16-14(15(12)25-5-3-11(9-25)23-18(27)28)13(8-22-16)24-17(26)10-2-1-4-20-6-10/h1-2,4,6-8,11,23H,3,5,9H2,(H,21,22)(H,24,26)(H,27,28)
InChIKeyQOZKCAGOOIEJSQ-UHFFFAOYSA-N
XLogP2.82
TPSA123.24 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.28
LogP ≤ 52.82
H-Bond Donors ≤ 54
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-[[3-(trifluoromethyl)benzoyl]amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid
CID 67045847
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
[(3R)-1-[5-bromo-3-[[(2S)-2-methoxypropanoyl]amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl]carbamic acid
CID 67045557
[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
[1-[5-bromo-3-[(2-hydroxyacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid
CID 67045451
[1-[5-bromo-3-[(2-methyl-3-pyridinyl)methylamino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid
CID 67081480
[1-[5-bromo-3-(2-methylpropylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid
CID 67081421
tert-butyl N-[1-[5-bromo-3-(pyridin-3-ylmethylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate
CID 67080983
tert-butyl 5-bromo-4-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-(pyridine-3-carbonylamino)pyrrolo[2,3-b]pyridine-1-carboxylate
CID 67045305
tert-butyl N-[(3R)-1-[5-bromo-3-[(5-methylpyrazine-2-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate
CID 67045343
4-[3-(pyridine-3-carbonylamino)pyrrolidin-1-yl]benzoic acid
CID 66622606

Frequently Asked Questions

What is the IUPAC name of [1-[5-bromo-3-(pyridine-3-carbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl]carbamic acid?
The IUPAC name of [1-[5-bromo-3-(pyridine-3-carbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl]carbamic acid (CID 67045027) is [1-[5-bromo-3-(pyridine-3-carbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl]carbamic acid.
What is the SMILES notation for [1-[5-bromo-3-(pyridine-3-carbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl]carbamic acid?
The canonical SMILES for [1-[5-bromo-3-(pyridine-3-carbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl]carbamic acid is O=C(O)NC1CCN(c2c(Br)cnc3[nH]cc(NC(=O)c4cccnc4)c23)C1.
What is the InChIKey of [1-[5-bromo-3-(pyridine-3-carbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl]carbamic acid?
The InChIKey is QOZKCAGOOIEJSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN6O3/c19-12-7-21-16-14(15(12)25-5-3-11(9-25)23-18(27)28)13(8-22-16)24-17(26)10-2-1-4-20-6-10/h1-2,4,6-8,11,23H,3,5,9H2,(H,21,22)(H,24,26)(H,27,28).
What are the key properties of [1-[5-bromo-3-(pyridine-3-carbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl]carbamic acid?
[1-[5-bromo-3-(pyridine-3-carbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl]carbamic acid has a molecular weight of 445.28 g/mol, XLogP of 2.82, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-bromo-3-(pyridine-3-carbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl]carbamic acid is sourced from PubChem (CID 67045027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).