2,6-dichloro-N-[(2S)-2-(3-fluorophenyl)-2-(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide

C26H21Cl2FN6O — CID 121399230

About 2,6-dichloro-N-[(2S)-2-(3-fluorophenyl)-2-(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide

2,6-dichloro-N-[(2S)-2-(3-fluorophenyl)-2-(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide (PubChem CID 121399230) has the molecular formula C26H21Cl2FN6O and a molecular weight of 523.40 g/mol. Its IUPAC name is 2,6-dichloro-N-[(2S)-2-(3-fluorophenyl)-2-(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide.

Molecular Properties

• Compound Name: 2,6-dichloro-N-[(2S)-2-(3-fluorophenyl)-2-(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
• PubChem CID: 121399230
• Molecular Formula: C26H21Cl2FN6O
• Molecular Weight: 523.40 g/mol
• Exact Mass: 522.11
• IUPAC Name: 2,6-dichloro-N-[(2S)-2-(3-fluorophenyl)-2-(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
• SMILES: Cc1ncn(-c2cc(Cl)c(C(=O)NC[C@@H](c3cccc(F)c3)c3cnc4[nH]c(C)cc4c3)c(Cl)c2)n1
• InChI: InChI=1S/C26H21Cl2FN6O/c1-14-6-17-7-18(11-30-25(17)33-14)21(16-4-3-5-19(29)8-16)12-31-26(36)24-22(27)9-20(10-23(24)28)35-13-32-15(2)34-35/h3-11,13,21H,12H2,1-2H3,(H,30,33)(H,31,36)/t21-/m0/s1
• InChIKey: XOUKLLHCTCVPNS-NRFANRHFSA-N
• XLogP: 5.77
• TPSA: 88.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.40
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N-[(2S)-2-(3-fluorophenyl)-2-(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide?

The IUPAC name of 2,6-dichloro-N-[(2S)-2-(3-fluorophenyl)-2-(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide (CID 121399230) is 2,6-dichloro-N-[(2S)-2-(3-fluorophenyl)-2-(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide.

What is the SMILES notation for 2,6-dichloro-N-[(2S)-2-(3-fluorophenyl)-2-(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide?

The canonical SMILES for 2,6-dichloro-N-[(2S)-2-(3-fluorophenyl)-2-(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide is Cc1ncn(-c2cc(Cl)c(C(=O)NC[C@@H](c3cccc(F)c3)c3cnc4[nH]c(C)cc4c3)c(Cl)c2)n1.

What is the InChIKey of 2,6-dichloro-N-[(2S)-2-(3-fluorophenyl)-2-(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide?

The InChIKey is XOUKLLHCTCVPNS-NRFANRHFSA-N. The full InChI is InChI=1S/C26H21Cl2FN6O/c1-14-6-17-7-18(11-30-25(17)33-14)21(16-4-3-5-19(29)8-16)12-31-26(36)24-22(27)9-20(10-23(24)28)35-13-32-15(2)34-35/h3-11,13,21H,12H2,1-2H3,(H,30,33)(H,31,36)/t21-/m0/s1.

What are the key properties of 2,6-dichloro-N-[(2S)-2-(3-fluorophenyl)-2-(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide?

2,6-dichloro-N-[(2S)-2-(3-fluorophenyl)-2-(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide has a molecular weight of 523.40 g/mol, XLogP of 5.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-dichloro-N-[(2S)-2-(3-fluorophenyl)-2-(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide is sourced from PubChem (CID 121399230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).