tert-butyl (2S)-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2-methylpiperidine-1-carboxylate

C25H30FN3O3 — CID 90420655

About tert-butyl (2S)-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2-methylpiperidine-1-carboxylate

tert-butyl (2S)-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2-methylpiperidine-1-carboxylate (PubChem CID 90420655) has the molecular formula C25H30FN3O3 and a molecular weight of 439.53 g/mol. Its IUPAC name is tert-butyl (2S)-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2-methylpiperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2-methylpiperidine-1-carboxylate
• PubChem CID: 90420655
• Molecular Formula: C25H30FN3O3
• Molecular Weight: 439.53 g/mol
• Exact Mass: 439.23
• IUPAC Name: tert-butyl (2S)-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2-methylpiperidine-1-carboxylate
• SMILES: COc1ccc(F)cc1-c1ccnc2[nH]c(C3CCN(C(=O)OC(C)(C)C)[C@@H](C)C3)cc12
• InChI: InChI=1S/C25H30FN3O3/c1-15-12-16(9-11-29(15)24(30)32-25(2,3)4)21-14-20-18(8-10-27-23(20)28-21)19-13-17(26)6-7-22(19)31-5/h6-8,10,13-16H,9,11-12H2,1-5H3,(H,27,28)/t15-,16?/m0/s1
• InChIKey: HOGKTIOJNMFOHY-VYRBHSGPSA-N
• XLogP: 5.88
• TPSA: 67.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.53
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2-methylpiperidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2-methylpiperidine-1-carboxylate (CID 90420655) is tert-butyl (2S)-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2-methylpiperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2-methylpiperidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2-methylpiperidine-1-carboxylate is COc1ccc(F)cc1-c1ccnc2[nH]c(C3CCN(C(=O)OC(C)(C)C)[C@@H](C)C3)cc12.

What is the InChIKey of tert-butyl (2S)-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2-methylpiperidine-1-carboxylate?

The InChIKey is HOGKTIOJNMFOHY-VYRBHSGPSA-N. The full InChI is InChI=1S/C25H30FN3O3/c1-15-12-16(9-11-29(15)24(30)32-25(2,3)4)21-14-20-18(8-10-27-23(20)28-21)19-13-17(26)6-7-22(19)31-5/h6-8,10,13-16H,9,11-12H2,1-5H3,(H,27,28)/t15-,16?/m0/s1.

What are the key properties of tert-butyl (2S)-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2-methylpiperidine-1-carboxylate?

tert-butyl (2S)-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2-methylpiperidine-1-carboxylate has a molecular weight of 439.53 g/mol, XLogP of 5.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2-methylpiperidine-1-carboxylate is sourced from PubChem (CID 90420655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).