2-[[6-(acetamidomethyl)-3-pyridinyl]methyl]-N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid

C26H22ClF4N5O4 — CID 118212534

About 2-[[6-(acetamidomethyl)-3-pyridinyl]methyl]-N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid

2-[[6-(acetamidomethyl)-3-pyridinyl]methyl]-N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 118212534) has the molecular formula C26H22ClF4N5O4 and a molecular weight of 579.94 g/mol. Its IUPAC name is 2-[[6-(acetamidomethyl)-3-pyridinyl]methyl]-N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[[6-(acetamidomethyl)-3-pyridinyl]methyl]-N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 118212534
• Molecular Formula: C26H22ClF4N5O4
• Molecular Weight: 579.94 g/mol
• Exact Mass: 579.13
• IUPAC Name: 2-[[6-(acetamidomethyl)-3-pyridinyl]methyl]-N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: CC(=O)NCc1ccc(Cc2cc(C(=O)NCc3cc4c(Cl)c[nH]c4cc3F)ccn2)cn1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H21ClFN5O2.C2HF3O2/c1-14(32)28-12-18-3-2-15(10-29-18)6-19-7-16(4-5-27-19)24(33)31-11-17-8-20-21(25)13-30-23(20)9-22(17)26;3-2(4,5)1(6)7/h2-5,7-10,13,30H,6,11-12H2,1H3,(H,28,32)(H,31,33);(H,6,7)
• InChIKey: GCAKBAZSTSKJAU-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 137.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.94
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(acetamidomethyl)-3-pyridinyl]methyl]-N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[[6-(acetamidomethyl)-3-pyridinyl]methyl]-N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid (CID 118212534) is 2-[[6-(acetamidomethyl)-3-pyridinyl]methyl]-N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[[6-(acetamidomethyl)-3-pyridinyl]methyl]-N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[[6-(acetamidomethyl)-3-pyridinyl]methyl]-N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid is CC(=O)NCc1ccc(Cc2cc(C(=O)NCc3cc4c(Cl)c[nH]c4cc3F)ccn2)cn1.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[[6-(acetamidomethyl)-3-pyridinyl]methyl]-N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is GCAKBAZSTSKJAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClFN5O2.C2HF3O2/c1-14(32)28-12-18-3-2-15(10-29-18)6-19-7-16(4-5-27-19)24(33)31-11-17-8-20-21(25)13-30-23(20)9-22(17)26;3-2(4,5)1(6)7/h2-5,7-10,13,30H,6,11-12H2,1H3,(H,28,32)(H,31,33);(H,6,7).

What are the key properties of 2-[[6-(acetamidomethyl)-3-pyridinyl]methyl]-N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid?

2-[[6-(acetamidomethyl)-3-pyridinyl]methyl]-N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 579.94 g/mol, XLogP of 4.54, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-(acetamidomethyl)-3-pyridinyl]methyl]-N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118212534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).