N-benzyl-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxamide

C28H26FN3O2 — CID 118897491

About N-benzyl-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxamide

N-benzyl-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxamide (PubChem CID 118897491) has the molecular formula C28H26FN3O2 and a molecular weight of 455.53 g/mol. Its IUPAC name is N-benzyl-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxamide.

Molecular Properties

• Compound Name: N-benzyl-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxamide
• PubChem CID: 118897491
• Molecular Formula: C28H26FN3O2
• Molecular Weight: 455.53 g/mol
• Exact Mass: 455.20
• IUPAC Name: N-benzyl-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxamide
• SMILES: COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCC(C(=O)NCc4ccccc4)CC3)cc12
• InChI: InChI=1S/C28H26FN3O2/c1-34-26-12-11-21(29)15-23(26)22-13-14-30-27-24(22)16-25(32-27)19-7-9-20(10-8-19)28(33)31-17-18-5-3-2-4-6-18/h2-7,11-16,20H,8-10,17H2,1H3,(H,30,32)(H,31,33)
• InChIKey: KEHHPLAWHFCPFL-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 67.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.53
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxamide?

The IUPAC name of N-benzyl-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxamide (CID 118897491) is N-benzyl-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxamide.

What is the SMILES notation for N-benzyl-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxamide?

The canonical SMILES for N-benzyl-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxamide is COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCC(C(=O)NCc4ccccc4)CC3)cc12.

What is the InChIKey of N-benzyl-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxamide?

The InChIKey is KEHHPLAWHFCPFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN3O2/c1-34-26-12-11-21(29)15-23(26)22-13-14-30-27-24(22)16-25(32-27)19-7-9-20(10-8-19)28(33)31-17-18-5-3-2-4-6-18/h2-7,11-16,20H,8-10,17H2,1H3,(H,30,32)(H,31,33).

What are the key properties of N-benzyl-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxamide?

N-benzyl-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxamide has a molecular weight of 455.53 g/mol, XLogP of 5.88, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 118897491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).