1-[2-[(2S)-5-fluoro-2-[(6-methyl-2-pyridinyl)carbamoyl]azepan-1-yl]-2-oxoethyl]-5-(6-methyl-3-pyridinyl)indole-3-carboxamide

C30H31FN6O3 — CID 126623979

About 1-[2-[(2S)-5-fluoro-2-[(6-methyl-2-pyridinyl)carbamoyl]azepan-1-yl]-2-oxoethyl]-5-(6-methyl-3-pyridinyl)indole-3-carboxamide

1-[2-[(2S)-5-fluoro-2-[(6-methyl-2-pyridinyl)carbamoyl]azepan-1-yl]-2-oxoethyl]-5-(6-methyl-3-pyridinyl)indole-3-carboxamide (PubChem CID 126623979) has the molecular formula C30H31FN6O3 and a molecular weight of 542.62 g/mol. Its IUPAC name is 1-[2-[(2S)-5-fluoro-2-[(6-methyl-2-pyridinyl)carbamoyl]azepan-1-yl]-2-oxoethyl]-5-(6-methyl-3-pyridinyl)indole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[(2S)-5-fluoro-2-[(6-methyl-2-pyridinyl)carbamoyl]azepan-1-yl]-2-oxoethyl]-5-(6-methyl-3-pyridinyl)indole-3-carboxamide
• PubChem CID: 126623979
• Molecular Formula: C30H31FN6O3
• Molecular Weight: 542.62 g/mol
• Exact Mass: 542.24
• IUPAC Name: 1-[2-[(2S)-5-fluoro-2-[(6-methyl-2-pyridinyl)carbamoyl]azepan-1-yl]-2-oxoethyl]-5-(6-methyl-3-pyridinyl)indole-3-carboxamide
• SMILES: Cc1ccc(-c2ccc3c(c2)c(C(N)=O)cn3CC(=O)N2CCC(F)CC[C@H]2C(=O)Nc2cccc(C)n2)cn1
• InChI: InChI=1S/C30H31FN6O3/c1-18-6-7-21(15-33-18)20-8-10-25-23(14-20)24(29(32)39)16-36(25)17-28(38)37-13-12-22(31)9-11-26(37)30(40)35-27-5-3-4-19(2)34-27/h3-8,10,14-16,22,26H,9,11-13,17H2,1-2H3,(H2,32,39)(H,34,35,40)/t22?,26-/m0/s1
• InChIKey: QQDBRUCVFJCITG-XGCAABAXSA-N
• XLogP: 4.17
• TPSA: 123.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.62
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S)-5-fluoro-2-[(6-methyl-2-pyridinyl)carbamoyl]azepan-1-yl]-2-oxoethyl]-5-(6-methyl-3-pyridinyl)indole-3-carboxamide?

The IUPAC name of 1-[2-[(2S)-5-fluoro-2-[(6-methyl-2-pyridinyl)carbamoyl]azepan-1-yl]-2-oxoethyl]-5-(6-methyl-3-pyridinyl)indole-3-carboxamide (CID 126623979) is 1-[2-[(2S)-5-fluoro-2-[(6-methyl-2-pyridinyl)carbamoyl]azepan-1-yl]-2-oxoethyl]-5-(6-methyl-3-pyridinyl)indole-3-carboxamide.

What is the SMILES notation for 1-[2-[(2S)-5-fluoro-2-[(6-methyl-2-pyridinyl)carbamoyl]azepan-1-yl]-2-oxoethyl]-5-(6-methyl-3-pyridinyl)indole-3-carboxamide?

The canonical SMILES for 1-[2-[(2S)-5-fluoro-2-[(6-methyl-2-pyridinyl)carbamoyl]azepan-1-yl]-2-oxoethyl]-5-(6-methyl-3-pyridinyl)indole-3-carboxamide is Cc1ccc(-c2ccc3c(c2)c(C(N)=O)cn3CC(=O)N2CCC(F)CC[C@H]2C(=O)Nc2cccc(C)n2)cn1.

What is the InChIKey of 1-[2-[(2S)-5-fluoro-2-[(6-methyl-2-pyridinyl)carbamoyl]azepan-1-yl]-2-oxoethyl]-5-(6-methyl-3-pyridinyl)indole-3-carboxamide?

The InChIKey is QQDBRUCVFJCITG-XGCAABAXSA-N. The full InChI is InChI=1S/C30H31FN6O3/c1-18-6-7-21(15-33-18)20-8-10-25-23(14-20)24(29(32)39)16-36(25)17-28(38)37-13-12-22(31)9-11-26(37)30(40)35-27-5-3-4-19(2)34-27/h3-8,10,14-16,22,26H,9,11-13,17H2,1-2H3,(H2,32,39)(H,34,35,40)/t22?,26-/m0/s1.

What are the key properties of 1-[2-[(2S)-5-fluoro-2-[(6-methyl-2-pyridinyl)carbamoyl]azepan-1-yl]-2-oxoethyl]-5-(6-methyl-3-pyridinyl)indole-3-carboxamide?

1-[2-[(2S)-5-fluoro-2-[(6-methyl-2-pyridinyl)carbamoyl]azepan-1-yl]-2-oxoethyl]-5-(6-methyl-3-pyridinyl)indole-3-carboxamide has a molecular weight of 542.62 g/mol, XLogP of 4.17, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(2S)-5-fluoro-2-[(6-methyl-2-pyridinyl)carbamoyl]azepan-1-yl]-2-oxoethyl]-5-(6-methyl-3-pyridinyl)indole-3-carboxamide is sourced from PubChem (CID 126623979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).