N-[2-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide

C30H28F3N7O2 — CID 58366918

About N-[2-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide

N-[2-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide (PubChem CID 58366918) has the molecular formula C30H28F3N7O2 and a molecular weight of 575.60 g/mol. Its IUPAC name is N-[2-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide.

Molecular Properties

• Compound Name: N-[2-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide
• PubChem CID: 58366918
• Molecular Formula: C30H28F3N7O2
• Molecular Weight: 575.60 g/mol
• Exact Mass: 575.23
• IUPAC Name: N-[2-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide
• SMILES: COc1c(CN2CCCC2)cc(C(F)(F)F)cc1NC(=O)c1ccc(C)c(-n2cc(-c3cnc4[nH]ccc4c3)nn2)c1
• InChI: InChI=1S/C30H28F3N7O2/c1-18-5-6-20(13-26(18)40-17-25(37-38-40)21-11-19-7-8-34-28(19)35-15-21)29(41)36-24-14-23(30(31,32)33)12-22(27(24)42-2)16-39-9-3-4-10-39/h5-8,11-15,17H,3-4,9-10,16H2,1-2H3,(H,34,35)(H,36,41)
• InChIKey: LVWZYXMRROVBSD-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 100.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.60
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide?

The IUPAC name of N-[2-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide (CID 58366918) is N-[2-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide.

What is the SMILES notation for N-[2-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide?

The canonical SMILES for N-[2-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide is COc1c(CN2CCCC2)cc(C(F)(F)F)cc1NC(=O)c1ccc(C)c(-n2cc(-c3cnc4[nH]ccc4c3)nn2)c1.

What is the InChIKey of N-[2-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide?

The InChIKey is LVWZYXMRROVBSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F3N7O2/c1-18-5-6-20(13-26(18)40-17-25(37-38-40)21-11-19-7-8-34-28(19)35-15-21)29(41)36-24-14-23(30(31,32)33)12-22(27(24)42-2)16-39-9-3-4-10-39/h5-8,11-15,17H,3-4,9-10,16H2,1-2H3,(H,34,35)(H,36,41).

What are the key properties of N-[2-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide?

N-[2-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide has a molecular weight of 575.60 g/mol, XLogP of 5.99, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide is sourced from PubChem (CID 58366918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).