tert-butyl 4-[5-chloro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C24H25ClFN3O3 — CID 90411711

About tert-butyl 4-[5-chloro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[5-chloro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 90411711) has the molecular formula C24H25ClFN3O3 and a molecular weight of 457.93 g/mol. Its IUPAC name is tert-butyl 4-[5-chloro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[5-chloro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
• PubChem CID: 90411711
• Molecular Formula: C24H25ClFN3O3
• Molecular Weight: 457.93 g/mol
• Exact Mass: 457.16
• IUPAC Name: tert-butyl 4-[5-chloro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
• SMILES: COc1ccc(F)cc1-c1c(Cl)cnc2[nH]c(C3=CCN(C(=O)OC(C)(C)C)CC3)cc12
• InChI: InChI=1S/C24H25ClFN3O3/c1-24(2,3)32-23(30)29-9-7-14(8-10-29)19-12-17-21(18(25)13-27-22(17)28-19)16-11-15(26)5-6-20(16)31-4/h5-7,11-13H,8-10H2,1-4H3,(H,27,28)
• InChIKey: IQMPCYDYFXMPJU-UHFFFAOYSA-N
• XLogP: 6.06
• 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	457.93
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-chloro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The IUPAC name of tert-butyl 4-[5-chloro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 90411711) is tert-butyl 4-[5-chloro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[5-chloro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[5-chloro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is COc1ccc(F)cc1-c1c(Cl)cnc2[nH]c(C3=CCN(C(=O)OC(C)(C)C)CC3)cc12.

What is the InChIKey of tert-butyl 4-[5-chloro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The InChIKey is IQMPCYDYFXMPJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClFN3O3/c1-24(2,3)32-23(30)29-9-7-14(8-10-29)19-12-17-21(18(25)13-27-22(17)28-19)16-11-15(26)5-6-20(16)31-4/h5-7,11-13H,8-10H2,1-4H3,(H,27,28).

What are the key properties of tert-butyl 4-[5-chloro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

tert-butyl 4-[5-chloro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 457.93 g/mol, XLogP of 6.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[5-chloro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 90411711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).