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

C24H29BrFN5O2 — CID 67081443

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

tert-butyl N-[(3R)-1-[5-bromo-3-(2-fluoro-5-methylanilino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate (PubChem CID 67081443) has the molecular formula C24H29BrFN5O2 and a molecular weight of 518.43 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[5-bromo-3-(2-fluoro-5-methylanilino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3R)-1-[5-bromo-3-(2-fluoro-5-methylanilino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate
• PubChem CID: 67081443
• Molecular Formula: C24H29BrFN5O2
• Molecular Weight: 518.43 g/mol
• Exact Mass: 517.15
• IUPAC Name: tert-butyl N-[(3R)-1-[5-bromo-3-(2-fluoro-5-methylanilino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate
• SMILES: Cc1ccc(F)c(Nc2c[nH]c3ncc(Br)c(N4CCC[C@@H](NC(=O)OC(C)(C)C)C4)c23)c1
• InChI: InChI=1S/C24H29BrFN5O2/c1-14-7-8-17(26)18(10-14)30-19-12-28-22-20(19)21(16(25)11-27-22)31-9-5-6-15(13-31)29-23(32)33-24(2,3)4/h7-8,10-12,15,30H,5-6,9,13H2,1-4H3,(H,27,28)(H,29,32)/t15-/m1/s1
• InChIKey: OLRVVEJCYRSKRY-OAHLLOKOSA-N
• XLogP: 6.01
• TPSA: 82.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.43
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[5-bromo-3-(2-fluoro-5-methylanilino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3R)-1-[5-bromo-3-(2-fluoro-5-methylanilino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate (CID 67081443) is tert-butyl N-[(3R)-1-[5-bromo-3-(2-fluoro-5-methylanilino)-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-(2-fluoro-5-methylanilino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3R)-1-[5-bromo-3-(2-fluoro-5-methylanilino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate is Cc1ccc(F)c(Nc2c[nH]c3ncc(Br)c(N4CCC[C@@H](NC(=O)OC(C)(C)C)C4)c23)c1.

What is the InChIKey of tert-butyl N-[(3R)-1-[5-bromo-3-(2-fluoro-5-methylanilino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate?

The InChIKey is OLRVVEJCYRSKRY-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H29BrFN5O2/c1-14-7-8-17(26)18(10-14)30-19-12-28-22-20(19)21(16(25)11-27-22)31-9-5-6-15(13-31)29-23(32)33-24(2,3)4/h7-8,10-12,15,30H,5-6,9,13H2,1-4H3,(H,27,28)(H,29,32)/t15-/m1/s1.

What are the key properties of tert-butyl N-[(3R)-1-[5-bromo-3-(2-fluoro-5-methylanilino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate?

tert-butyl N-[(3R)-1-[5-bromo-3-(2-fluoro-5-methylanilino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate has a molecular weight of 518.43 g/mol, XLogP of 6.01, 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-(2-fluoro-5-methylanilino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate is sourced from PubChem (CID 67081443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).