[1-[5-bromo-3-[(2-hydroxyacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid

C15H18BrN5O4 — CID 67045451

IUPAC[1-[5-bromo-3-[(2-hydroxyacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid
SMILESO=C(O)NC1CCCN(c2c(Br)cnc3[nH]cc(NC(=O)CO)c23)C1
InChIInChI=1S/C15H18BrN5O4/c16-9-4-17-14-12(10(5-18-14)20-11(23)7-22)13(9)21-3-1-2-8(6-21)19-15(24)25/h4-5,8,19,22H,1-3,6-7H2,(H,17,18)(H,20,23)(H,24,25)
InChIKeyMFFXRZQIVOQLTR-UHFFFAOYSA-N
MW412.24 g/mol
LogP1.49
Rot. Bonds4

About [1-[5-bromo-3-[(2-hydroxyacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid

[1-[5-bromo-3-[(2-hydroxyacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid (PubChem CID 67045451) has the molecular formula C15H18BrN5O4 and a molecular weight of 412.24 g/mol. Its IUPAC name is [1-[5-bromo-3-[(2-hydroxyacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[1-[5-bromo-3-[(2-hydroxyacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid
PubChem CID67045451
Molecular FormulaC15H18BrN5O4
Molecular Weight412.24 g/mol
Exact Mass411.05
IUPAC Name[1-[5-bromo-3-[(2-hydroxyacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid
SMILESO=C(O)NC1CCCN(c2c(Br)cnc3[nH]cc(NC(=O)CO)c23)C1
InChIInChI=1S/C15H18BrN5O4/c16-9-4-17-14-12(10(5-18-14)20-11(23)7-22)13(9)21-3-1-2-8(6-21)19-15(24)25/h4-5,8,19,22H,1-3,6-7H2,(H,17,18)(H,20,23)(H,24,25)
InChIKeyMFFXRZQIVOQLTR-UHFFFAOYSA-N
XLogP1.49
TPSA130.58 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.24
LogP ≤ 51.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

[1-[5-bromo-3-(2-methylpropylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid
CID 67081421
[(3R)-1-[5-bromo-3-[[(2S)-2-methoxypropanoyl]amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl]carbamic acid
CID 67045557
[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-[[3-(trifluoromethyl)benzoyl]amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid
CID 67045847
N-[5-bromo-4-[3-(methylamino)piperidin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-propan-2-yloxyacetamide
CID 67045716
N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylacetamide;hydrochloride
CID 67045974
[1-[5-bromo-3-(pyridine-3-carbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl]carbamic acid
CID 67045027
N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-fluoropropanamide;hydrochloride
CID 67045283
[(3R)-1-[5-chloro-3-(2-methylpropanoylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid
CID 141399736
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
N-[4-(3-aminopiperidin-1-yl)-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-propan-2-yloxyacetamide
CID 71257264
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 [1-[5-bromo-3-[(2-hydroxyacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid?
The IUPAC name of [1-[5-bromo-3-[(2-hydroxyacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid (CID 67045451) is [1-[5-bromo-3-[(2-hydroxyacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid.
What is the SMILES notation for [1-[5-bromo-3-[(2-hydroxyacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid?
The canonical SMILES for [1-[5-bromo-3-[(2-hydroxyacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid is O=C(O)NC1CCCN(c2c(Br)cnc3[nH]cc(NC(=O)CO)c23)C1.
What is the InChIKey of [1-[5-bromo-3-[(2-hydroxyacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid?
The InChIKey is MFFXRZQIVOQLTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN5O4/c16-9-4-17-14-12(10(5-18-14)20-11(23)7-22)13(9)21-3-1-2-8(6-21)19-15(24)25/h4-5,8,19,22H,1-3,6-7H2,(H,17,18)(H,20,23)(H,24,25).
What are the key properties of [1-[5-bromo-3-[(2-hydroxyacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid?
[1-[5-bromo-3-[(2-hydroxyacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid has a molecular weight of 412.24 g/mol, XLogP of 1.49, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-bromo-3-[(2-hydroxyacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid is sourced from PubChem (CID 67045451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).