N-[2-[3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxy-4-(2-oxopropoxy)benzamide

C28H28F4N4O5 — CID 122502763

About N-[2-[3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxy-4-(2-oxopropoxy)benzamide

N-[2-[3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxy-4-(2-oxopropoxy)benzamide (PubChem CID 122502763) has the molecular formula C28H28F4N4O5 and a molecular weight of 576.55 g/mol. Its IUPAC name is N-[2-[3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxy-4-(2-oxopropoxy)benzamide.

Molecular Properties

• Compound Name: N-[2-[3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxy-4-(2-oxopropoxy)benzamide
• PubChem CID: 122502763
• Molecular Formula: C28H28F4N4O5
• Molecular Weight: 576.55 g/mol
• Exact Mass: 576.20
• IUPAC Name: N-[2-[3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxy-4-(2-oxopropoxy)benzamide
• SMILES: COc1cc(C(=O)NCC(O)(c2cc3c(c(-c4ccc(F)cc4)n2)NCC3(C)N)C(F)(F)F)ccc1OCC(C)=O
• InChI: InChI=1S/C28H28F4N4O5/c1-15(37)12-41-20-9-6-17(10-21(20)40-3)25(38)35-14-27(39,28(30,31)32)22-11-19-24(34-13-26(19,2)33)23(36-22)16-4-7-18(29)8-5-16/h4-11,34,39H,12-14,33H2,1-3H3,(H,35,38)
• InChIKey: QGLAXDVXCPGCBX-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 135.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.55
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxy-4-(2-oxopropoxy)benzamide?

The IUPAC name of N-[2-[3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxy-4-(2-oxopropoxy)benzamide (CID 122502763) is N-[2-[3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxy-4-(2-oxopropoxy)benzamide.

What is the SMILES notation for N-[2-[3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxy-4-(2-oxopropoxy)benzamide?

The canonical SMILES for N-[2-[3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxy-4-(2-oxopropoxy)benzamide is COc1cc(C(=O)NCC(O)(c2cc3c(c(-c4ccc(F)cc4)n2)NCC3(C)N)C(F)(F)F)ccc1OCC(C)=O.

What is the InChIKey of N-[2-[3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxy-4-(2-oxopropoxy)benzamide?

The InChIKey is QGLAXDVXCPGCBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F4N4O5/c1-15(37)12-41-20-9-6-17(10-21(20)40-3)25(38)35-14-27(39,28(30,31)32)22-11-19-24(34-13-26(19,2)33)23(36-22)16-4-7-18(29)8-5-16/h4-11,34,39H,12-14,33H2,1-3H3,(H,35,38).

What are the key properties of N-[2-[3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxy-4-(2-oxopropoxy)benzamide?

N-[2-[3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxy-4-(2-oxopropoxy)benzamide has a molecular weight of 576.55 g/mol, XLogP of 3.64, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxy-4-(2-oxopropoxy)benzamide is sourced from PubChem (CID 122502763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).