5-[[4-(1-acetylpyrrolidin-2-yl)-3-fluorophenyl]methyl]-N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]pyridine-3-carboxamide

C28H25ClF2N4O2 — CID 118212299

About 5-[[4-(1-acetylpyrrolidin-2-yl)-3-fluorophenyl]methyl]-N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]pyridine-3-carboxamide

5-[[4-(1-acetylpyrrolidin-2-yl)-3-fluorophenyl]methyl]-N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]pyridine-3-carboxamide (PubChem CID 118212299) has the molecular formula C28H25ClF2N4O2 and a molecular weight of 522.98 g/mol. Its IUPAC name is 5-[[4-(1-acetylpyrrolidin-2-yl)-3-fluorophenyl]methyl]-N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-[[4-(1-acetylpyrrolidin-2-yl)-3-fluorophenyl]methyl]-N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]pyridine-3-carboxamide
• PubChem CID: 118212299
• Molecular Formula: C28H25ClF2N4O2
• Molecular Weight: 522.98 g/mol
• Exact Mass: 522.16
• IUPAC Name: 5-[[4-(1-acetylpyrrolidin-2-yl)-3-fluorophenyl]methyl]-N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]pyridine-3-carboxamide
• SMILES: CC(=O)N1CCCC1c1ccc(Cc2cncc(C(=O)NCc3cc4c(Cl)c[nH]c4cc3F)c2)cc1F
• InChI: InChI=1S/C28H25ClF2N4O2/c1-16(36)35-6-2-3-27(35)21-5-4-17(9-25(21)31)7-18-8-20(13-32-12-18)28(37)34-14-19-10-22-23(29)15-33-26(22)11-24(19)30/h4-5,8-13,15,27,33H,2-3,6-7,14H2,1H3,(H,34,37)
• InChIKey: HRJDWKQNHQDABQ-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 78.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.98
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(1-acetylpyrrolidin-2-yl)-3-fluorophenyl]methyl]-N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]pyridine-3-carboxamide?

The IUPAC name of 5-[[4-(1-acetylpyrrolidin-2-yl)-3-fluorophenyl]methyl]-N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]pyridine-3-carboxamide (CID 118212299) is 5-[[4-(1-acetylpyrrolidin-2-yl)-3-fluorophenyl]methyl]-N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]pyridine-3-carboxamide.

What is the SMILES notation for 5-[[4-(1-acetylpyrrolidin-2-yl)-3-fluorophenyl]methyl]-N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]pyridine-3-carboxamide?

The canonical SMILES for 5-[[4-(1-acetylpyrrolidin-2-yl)-3-fluorophenyl]methyl]-N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]pyridine-3-carboxamide is CC(=O)N1CCCC1c1ccc(Cc2cncc(C(=O)NCc3cc4c(Cl)c[nH]c4cc3F)c2)cc1F.

What is the InChIKey of 5-[[4-(1-acetylpyrrolidin-2-yl)-3-fluorophenyl]methyl]-N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]pyridine-3-carboxamide?

The InChIKey is HRJDWKQNHQDABQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClF2N4O2/c1-16(36)35-6-2-3-27(35)21-5-4-17(9-25(21)31)7-18-8-20(13-32-12-18)28(37)34-14-19-10-22-23(29)15-33-26(22)11-24(19)30/h4-5,8-13,15,27,33H,2-3,6-7,14H2,1H3,(H,34,37).

What are the key properties of 5-[[4-(1-acetylpyrrolidin-2-yl)-3-fluorophenyl]methyl]-N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]pyridine-3-carboxamide?

5-[[4-(1-acetylpyrrolidin-2-yl)-3-fluorophenyl]methyl]-N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]pyridine-3-carboxamide has a molecular weight of 522.98 g/mol, XLogP of 5.70, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-(1-acetylpyrrolidin-2-yl)-3-fluorophenyl]methyl]-N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]pyridine-3-carboxamide is sourced from PubChem (CID 118212299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).