tert-butyl N-[(3R)-1-[5-bromo-3-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate

C21H28BrN5O3 — CID 67045318

IUPACtert-butyl N-[(3R)-1-[5-bromo-3-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCN(c2c(Br)cnc3[nH]cc(NC(=O)C4CC4)c23)C1
InChIInChI=1S/C21H28BrN5O3/c1-21(2,3)30-20(29)25-13-5-4-8-27(11-13)17-14(22)9-23-18-16(17)15(10-24-18)26-19(28)12-6-7-12/h9-10,12-13H,4-8,11H2,1-3H3,(H,23,24)(H,25,29)(H,26,28)/t13-/m1/s1
InChIKeyWMJGYTBXDFRZFU-CYBMUJFWSA-N
MW478.39 g/mol
LogP4.17
Rot. Bonds4

About tert-butyl N-[(3R)-1-[5-bromo-3-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate

tert-butyl N-[(3R)-1-[5-bromo-3-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate (PubChem CID 67045318) has the molecular formula C21H28BrN5O3 and a molecular weight of 478.39 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[5-bromo-3-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-[5-bromo-3-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate
PubChem CID67045318
Molecular FormulaC21H28BrN5O3
Molecular Weight478.39 g/mol
Exact Mass477.14
IUPAC Nametert-butyl N-[(3R)-1-[5-bromo-3-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCN(c2c(Br)cnc3[nH]cc(NC(=O)C4CC4)c23)C1
InChIInChI=1S/C21H28BrN5O3/c1-21(2,3)30-20(29)25-13-5-4-8-27(11-13)17-14(22)9-23-18-16(17)15(10-24-18)26-19(28)12-6-7-12/h9-10,12-13H,4-8,11H2,1-3H3,(H,23,24)(H,25,29)(H,26,28)/t13-/m1/s1
InChIKeyWMJGYTBXDFRZFU-CYBMUJFWSA-N
XLogP4.17
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.39
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[5-bromo-3-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-1-[5-bromo-3-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate (CID 67045318) is tert-butyl N-[(3R)-1-[5-bromo-3-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-[5-bromo-3-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-[5-bromo-3-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CCCN(c2c(Br)cnc3[nH]cc(NC(=O)C4CC4)c23)C1.
What is the InChIKey of tert-butyl N-[(3R)-1-[5-bromo-3-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate?
The InChIKey is WMJGYTBXDFRZFU-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H28BrN5O3/c1-21(2,3)30-20(29)25-13-5-4-8-27(11-13)17-14(22)9-23-18-16(17)15(10-24-18)26-19(28)12-6-7-12/h9-10,12-13H,4-8,11H2,1-3H3,(H,23,24)(H,25,29)(H,26,28)/t13-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-[5-bromo-3-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate?
tert-butyl N-[(3R)-1-[5-bromo-3-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate has a molecular weight of 478.39 g/mol, XLogP of 4.17, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-[5-bromo-3-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate is sourced from PubChem (CID 67045318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).