[(2R)-1-[5-bromo-3-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-tert-butylpiperidin-3-yl]-methylcarbamic acid;hydrochloride

C22H31BrClN5O3 — CID 142764121

IUPAC[(2R)-1-[5-bromo-3-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-tert-butylpiperidin-3-yl]-methylcarbamic acid;hydrochloride
SMILESCN(C(=O)O)C1CCCN(c2c(Br)cnc3[nH]cc(NC(=O)C4CC4)c23)[C@@H]1C(C)(C)C.Cl
InChIInChI=1S/C22H30BrN5O3.ClH/c1-22(2,3)18-15(27(4)21(30)31)6-5-9-28(18)17-13(23)10-24-19-16(17)14(11-25-19)26-20(29)12-7-8-12;/h10-12,15,18H,5-9H2,1-4H3,(H,24,25)(H,26,29)(H,30,31);1H/t15?,18-;/m0./s1
InChIKeyGSIBCKXAOARANO-PBCDJRLTSA-N
MW528.88 g/mol
LogP5.09
Rot. Bonds4

About [(2R)-1-[5-bromo-3-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-tert-butylpiperidin-3-yl]-methylcarbamic acid;hydrochloride

[(2R)-1-[5-bromo-3-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-tert-butylpiperidin-3-yl]-methylcarbamic acid;hydrochloride (PubChem CID 142764121) has the molecular formula C22H31BrClN5O3 and a molecular weight of 528.88 g/mol. Its IUPAC name is [(2R)-1-[5-bromo-3-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-tert-butylpiperidin-3-yl]-methylcarbamic acid;hydrochloride.

Molecular Properties

Compound Name[(2R)-1-[5-bromo-3-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-tert-butylpiperidin-3-yl]-methylcarbamic acid;hydrochloride
PubChem CID142764121
Molecular FormulaC22H31BrClN5O3
Molecular Weight528.88 g/mol
Exact Mass527.13
IUPAC Name[(2R)-1-[5-bromo-3-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-tert-butylpiperidin-3-yl]-methylcarbamic acid;hydrochloride
SMILESCN(C(=O)O)C1CCCN(c2c(Br)cnc3[nH]cc(NC(=O)C4CC4)c23)[C@@H]1C(C)(C)C.Cl
InChIInChI=1S/C22H30BrN5O3.ClH/c1-22(2,3)18-15(27(4)21(30)31)6-5-9-28(18)17-13(23)10-24-19-16(17)14(11-25-19)26-20(29)12-7-8-12;/h10-12,15,18H,5-9H2,1-4H3,(H,24,25)(H,26,29)(H,30,31);1H/t15?,18-;/m0./s1
InChIKeyGSIBCKXAOARANO-PBCDJRLTSA-N
XLogP5.09
TPSA101.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.88
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze [(2R)-1-[5-bromo-3-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-tert-butylpiperidin-3-yl]-methylcarbamic acid;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[5-bromo-3-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-tert-butylpiperidin-3-yl]-methylcarbamic acid;hydrochloride?
The IUPAC name of [(2R)-1-[5-bromo-3-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-tert-butylpiperidin-3-yl]-methylcarbamic acid;hydrochloride (CID 142764121) is [(2R)-1-[5-bromo-3-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-tert-butylpiperidin-3-yl]-methylcarbamic acid;hydrochloride.
What is the SMILES notation for [(2R)-1-[5-bromo-3-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-tert-butylpiperidin-3-yl]-methylcarbamic acid;hydrochloride?
The canonical SMILES for [(2R)-1-[5-bromo-3-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-tert-butylpiperidin-3-yl]-methylcarbamic acid;hydrochloride is CN(C(=O)O)C1CCCN(c2c(Br)cnc3[nH]cc(NC(=O)C4CC4)c23)[C@@H]1C(C)(C)C.Cl.
What is the InChIKey of [(2R)-1-[5-bromo-3-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-tert-butylpiperidin-3-yl]-methylcarbamic acid;hydrochloride?
The InChIKey is GSIBCKXAOARANO-PBCDJRLTSA-N. The full InChI is InChI=1S/C22H30BrN5O3.ClH/c1-22(2,3)18-15(27(4)21(30)31)6-5-9-28(18)17-13(23)10-24-19-16(17)14(11-25-19)26-20(29)12-7-8-12;/h10-12,15,18H,5-9H2,1-4H3,(H,24,25)(H,26,29)(H,30,31);1H/t15?,18-;/m0./s1.
What are the key properties of [(2R)-1-[5-bromo-3-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-tert-butylpiperidin-3-yl]-methylcarbamic acid;hydrochloride?
[(2R)-1-[5-bromo-3-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-tert-butylpiperidin-3-yl]-methylcarbamic acid;hydrochloride has a molecular weight of 528.88 g/mol, XLogP of 5.09, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[5-bromo-3-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-tert-butylpiperidin-3-yl]-methylcarbamic acid;hydrochloride is sourced from PubChem (CID 142764121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).