[(3R)-1-[5-bromo-3-(oxolane-2-carbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]-tert-butylcarbamic acid

C22H30BrN5O4 — CID 67045435

IUPAC[(3R)-1-[5-bromo-3-(oxolane-2-carbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]-tert-butylcarbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@@H]1CCCN(c2c(Br)cnc3[nH]cc(NC(=O)C4CCCO4)c23)C1
InChIInChI=1S/C22H30BrN5O4/c1-22(2,3)28(21(30)31)13-6-4-8-27(12-13)18-14(23)10-24-19-17(18)15(11-25-19)26-20(29)16-7-5-9-32-16/h10-11,13,16H,4-9,12H2,1-3H3,(H,24,25)(H,26,29)(H,30,31)/t13-,16?/m1/s1
InChIKeyLHQXNRIZMXZICW-JBZHPUCOSA-N
MW508.42 g/mol
LogP4.19
Rot. Bonds4

About [(3R)-1-[5-bromo-3-(oxolane-2-carbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]-tert-butylcarbamic acid

[(3R)-1-[5-bromo-3-(oxolane-2-carbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]-tert-butylcarbamic acid (PubChem CID 67045435) has the molecular formula C22H30BrN5O4 and a molecular weight of 508.42 g/mol. Its IUPAC name is [(3R)-1-[5-bromo-3-(oxolane-2-carbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]-tert-butylcarbamic acid.

Molecular Properties

Compound Name[(3R)-1-[5-bromo-3-(oxolane-2-carbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]-tert-butylcarbamic acid
PubChem CID67045435
Molecular FormulaC22H30BrN5O4
Molecular Weight508.42 g/mol
Exact Mass507.15
IUPAC Name[(3R)-1-[5-bromo-3-(oxolane-2-carbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]-tert-butylcarbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@@H]1CCCN(c2c(Br)cnc3[nH]cc(NC(=O)C4CCCO4)c23)C1
InChIInChI=1S/C22H30BrN5O4/c1-22(2,3)28(21(30)31)13-6-4-8-27(12-13)18-14(23)10-24-19-17(18)15(11-25-19)26-20(29)16-7-5-9-32-16/h10-11,13,16H,4-9,12H2,1-3H3,(H,24,25)(H,26,29)(H,30,31)/t13-,16?/m1/s1
InChIKeyLHQXNRIZMXZICW-JBZHPUCOSA-N
XLogP4.19
TPSA110.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.42
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [(3R)-1-[5-bromo-3-(oxolane-2-carbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]-tert-butylcarbamic acid with MolForge

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Related Compounds

N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]cyclobutanecarboxamide;hydrochloride
CID 67045502
N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]cyclopropanecarboxamide;(E)-but-2-enedioic acid
CID 122506491
N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]cyclopropanecarboxamide;ethanesulfonic acid
CID 122506484
tert-butyl N-[(3R)-1-[5-bromo-3-[(2-methyl-1,3-oxazole-4-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate
CID 67045494
N-[4-(3-aminopiperidin-1-yl)-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylcyclopropane-1-carboxamide;hydrochloride
CID 67045549
[(2R)-1-[5-bromo-3-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-tert-butylpiperidin-3-yl]-methylcarbamic acid;hydrochloride
CID 142764121
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]-3-fluoropropanamide;hydrochloride
CID 67045283
N-[5-bromo-4-[3-(methylamino)piperidin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-propan-2-yloxyacetamide
CID 67045716
amino-[(3R)-1-[3-(pyrazine-2-carbonylamino)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid
CID 174629298
[(3R)-1-[5-bromo-3-[[(2S)-2-methoxypropanoyl]amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl]carbamic acid
CID 67045557
N-[4-[(3S,4R)-3-amino-4-methylpiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylpropanamide
CID 67045398

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[5-bromo-3-(oxolane-2-carbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]-tert-butylcarbamic acid?
The IUPAC name of [(3R)-1-[5-bromo-3-(oxolane-2-carbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]-tert-butylcarbamic acid (CID 67045435) is [(3R)-1-[5-bromo-3-(oxolane-2-carbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]-tert-butylcarbamic acid.
What is the SMILES notation for [(3R)-1-[5-bromo-3-(oxolane-2-carbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]-tert-butylcarbamic acid?
The canonical SMILES for [(3R)-1-[5-bromo-3-(oxolane-2-carbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]-tert-butylcarbamic acid is CC(C)(C)N(C(=O)O)[C@@H]1CCCN(c2c(Br)cnc3[nH]cc(NC(=O)C4CCCO4)c23)C1.
What is the InChIKey of [(3R)-1-[5-bromo-3-(oxolane-2-carbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]-tert-butylcarbamic acid?
The InChIKey is LHQXNRIZMXZICW-JBZHPUCOSA-N. The full InChI is InChI=1S/C22H30BrN5O4/c1-22(2,3)28(21(30)31)13-6-4-8-27(12-13)18-14(23)10-24-19-17(18)15(11-25-19)26-20(29)16-7-5-9-32-16/h10-11,13,16H,4-9,12H2,1-3H3,(H,24,25)(H,26,29)(H,30,31)/t13-,16?/m1/s1.
What are the key properties of [(3R)-1-[5-bromo-3-(oxolane-2-carbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]-tert-butylcarbamic acid?
[(3R)-1-[5-bromo-3-(oxolane-2-carbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]-tert-butylcarbamic acid has a molecular weight of 508.42 g/mol, XLogP of 4.19, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[5-bromo-3-(oxolane-2-carbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]-tert-butylcarbamic acid is sourced from PubChem (CID 67045435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).