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

C23H27BrFN5O2 — CID 67081629

IUPACtert-butyl N-[1-[5-bromo-3-(3-fluoroanilino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCCN(c2c(Br)cnc3[nH]cc(Nc4cccc(F)c4)c23)C1
InChIInChI=1S/C23H27BrFN5O2/c1-23(2,3)32-22(31)29-16-8-5-9-30(13-16)20-17(24)11-26-21-19(20)18(12-27-21)28-15-7-4-6-14(25)10-15/h4,6-7,10-12,16,28H,5,8-9,13H2,1-3H3,(H,26,27)(H,29,31)
InChIKeyCMLONEMWURXKGW-UHFFFAOYSA-N
MW504.40 g/mol
LogP5.70
Rot. Bonds4

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

tert-butyl N-[1-[5-bromo-3-(3-fluoroanilino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate (PubChem CID 67081629) has the molecular formula C23H27BrFN5O2 and a molecular weight of 504.40 g/mol. Its IUPAC name is tert-butyl N-[1-[5-bromo-3-(3-fluoroanilino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[5-bromo-3-(3-fluoroanilino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate
PubChem CID67081629
Molecular FormulaC23H27BrFN5O2
Molecular Weight504.40 g/mol
Exact Mass503.13
IUPAC Nametert-butyl N-[1-[5-bromo-3-(3-fluoroanilino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCCN(c2c(Br)cnc3[nH]cc(Nc4cccc(F)c4)c23)C1
InChIInChI=1S/C23H27BrFN5O2/c1-23(2,3)32-22(31)29-16-8-5-9-30(13-16)20-17(24)11-26-21-19(20)18(12-27-21)28-15-7-4-6-14(25)10-15/h4,6-7,10-12,16,28H,5,8-9,13H2,1-3H3,(H,26,27)(H,29,31)
InChIKeyCMLONEMWURXKGW-UHFFFAOYSA-N
XLogP5.70
TPSA82.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.40
LogP ≤ 55.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[5-bromo-3-(3-fluoroanilino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[5-bromo-3-(3-fluoroanilino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate (CID 67081629) is tert-butyl N-[1-[5-bromo-3-(3-fluoroanilino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[5-bromo-3-(3-fluoroanilino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[5-bromo-3-(3-fluoroanilino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate is CC(C)(C)OC(=O)NC1CCCN(c2c(Br)cnc3[nH]cc(Nc4cccc(F)c4)c23)C1.
What is the InChIKey of tert-butyl N-[1-[5-bromo-3-(3-fluoroanilino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate?
The InChIKey is CMLONEMWURXKGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BrFN5O2/c1-23(2,3)32-22(31)29-16-8-5-9-30(13-16)20-17(24)11-26-21-19(20)18(12-27-21)28-15-7-4-6-14(25)10-15/h4,6-7,10-12,16,28H,5,8-9,13H2,1-3H3,(H,26,27)(H,29,31).
What are the key properties of tert-butyl N-[1-[5-bromo-3-(3-fluoroanilino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate?
tert-butyl N-[1-[5-bromo-3-(3-fluoroanilino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate has a molecular weight of 504.40 g/mol, XLogP of 5.70, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[5-bromo-3-(3-fluoroanilino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate is sourced from PubChem (CID 67081629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).