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

C21H30BrN5O3 — CID 90861443

IUPACtert-butyl N-[5-bromo-3-(butanoylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-[(3R)-piperidin-3-yl]carbamate
SMILESCCCC(=O)Nc1c[nH]c2ncc(Br)c(N(C(=O)OC(C)(C)C)[C@@H]3CCCNC3)c12
InChIInChI=1S/C21H30BrN5O3/c1-5-7-16(28)26-15-12-25-19-17(15)18(14(22)11-24-19)27(13-8-6-9-23-10-13)20(29)30-21(2,3)4/h11-13,23H,5-10H2,1-4H3,(H,24,25)(H,26,28)/t13-/m1/s1
InChIKeyJNZKLOWAQIQQIY-CYBMUJFWSA-N
MW480.41 g/mol
LogP4.56
Rot. Bonds5

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

tert-butyl N-[5-bromo-3-(butanoylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-[(3R)-piperidin-3-yl]carbamate (PubChem CID 90861443) has the molecular formula C21H30BrN5O3 and a molecular weight of 480.41 g/mol. Its IUPAC name is tert-butyl N-[5-bromo-3-(butanoylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-[(3R)-piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-bromo-3-(butanoylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-[(3R)-piperidin-3-yl]carbamate
PubChem CID90861443
Molecular FormulaC21H30BrN5O3
Molecular Weight480.41 g/mol
Exact Mass479.15
IUPAC Nametert-butyl N-[5-bromo-3-(butanoylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-[(3R)-piperidin-3-yl]carbamate
SMILESCCCC(=O)Nc1c[nH]c2ncc(Br)c(N(C(=O)OC(C)(C)C)[C@@H]3CCCNC3)c12
InChIInChI=1S/C21H30BrN5O3/c1-5-7-16(28)26-15-12-25-19-17(15)18(14(22)11-24-19)27(13-8-6-9-23-10-13)20(29)30-21(2,3)4/h11-13,23H,5-10H2,1-4H3,(H,24,25)(H,26,28)/t13-/m1/s1
InChIKeyJNZKLOWAQIQQIY-CYBMUJFWSA-N
XLogP4.56
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.41
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-bromo-3-(butanoylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-[(3R)-piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[5-bromo-3-(butanoylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-[(3R)-piperidin-3-yl]carbamate (CID 90861443) is tert-butyl N-[5-bromo-3-(butanoylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-[(3R)-piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-bromo-3-(butanoylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-[(3R)-piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-bromo-3-(butanoylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-[(3R)-piperidin-3-yl]carbamate is CCCC(=O)Nc1c[nH]c2ncc(Br)c(N(C(=O)OC(C)(C)C)[C@@H]3CCCNC3)c12.
What is the InChIKey of tert-butyl N-[5-bromo-3-(butanoylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-[(3R)-piperidin-3-yl]carbamate?
The InChIKey is JNZKLOWAQIQQIY-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H30BrN5O3/c1-5-7-16(28)26-15-12-25-19-17(15)18(14(22)11-24-19)27(13-8-6-9-23-10-13)20(29)30-21(2,3)4/h11-13,23H,5-10H2,1-4H3,(H,24,25)(H,26,28)/t13-/m1/s1.
What are the key properties of tert-butyl N-[5-bromo-3-(butanoylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-[(3R)-piperidin-3-yl]carbamate?
tert-butyl N-[5-bromo-3-(butanoylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-[(3R)-piperidin-3-yl]carbamate has a molecular weight of 480.41 g/mol, XLogP of 4.56, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-bromo-3-(butanoylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-[(3R)-piperidin-3-yl]carbamate is sourced from PubChem (CID 90861443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).