4-[(2S)-5-chloro-6-fluoro-2-phenyl-2-pyrrolidin-2-yl-1,3-dihydroindol-4-yl]-5-fluoro-6-(2-hydroxyethoxy)-N-methylpyridine-3-carboxamide

C27H27ClF2N4O3 — CID 166748961

About 4-[(2S)-5-chloro-6-fluoro-2-phenyl-2-pyrrolidin-2-yl-1,3-dihydroindol-4-yl]-5-fluoro-6-(2-hydroxyethoxy)-N-methylpyridine-3-carboxamide

4-[(2S)-5-chloro-6-fluoro-2-phenyl-2-pyrrolidin-2-yl-1,3-dihydroindol-4-yl]-5-fluoro-6-(2-hydroxyethoxy)-N-methylpyridine-3-carboxamide (PubChem CID 166748961) has the molecular formula C27H27ClF2N4O3 and a molecular weight of 528.99 g/mol. Its IUPAC name is 4-[(2S)-5-chloro-6-fluoro-2-phenyl-2-pyrrolidin-2-yl-1,3-dihydroindol-4-yl]-5-fluoro-6-(2-hydroxyethoxy)-N-methylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: 4-[(2S)-5-chloro-6-fluoro-2-phenyl-2-pyrrolidin-2-yl-1,3-dihydroindol-4-yl]-5-fluoro-6-(2-hydroxyethoxy)-N-methylpyridine-3-carboxamide
• PubChem CID: 166748961
• Molecular Formula: C27H27ClF2N4O3
• Molecular Weight: 528.99 g/mol
• Exact Mass: 528.17
• IUPAC Name: 4-[(2S)-5-chloro-6-fluoro-2-phenyl-2-pyrrolidin-2-yl-1,3-dihydroindol-4-yl]-5-fluoro-6-(2-hydroxyethoxy)-N-methylpyridine-3-carboxamide
• SMILES: CNC(=O)c1cnc(OCCO)c(F)c1-c1c(Cl)c(F)cc2c1C[C@](c1ccccc1)(C1CCCN1)N2
• InChI: InChI=1S/C27H27ClF2N4O3/c1-31-25(36)17-14-33-26(37-11-10-35)24(30)22(17)21-16-13-27(20-8-5-9-32-20,15-6-3-2-4-7-15)34-19(16)12-18(29)23(21)28/h2-4,6-7,12,14,20,32,34-35H,5,8-11,13H2,1H3,(H,31,36)/t20?,27-/m0/s1
• InChIKey: AGGFGCIRIFXQPZ-OHMHCFLMSA-N
• XLogP: 4.03
• TPSA: 95.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.99
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-5-chloro-6-fluoro-2-phenyl-2-pyrrolidin-2-yl-1,3-dihydroindol-4-yl]-5-fluoro-6-(2-hydroxyethoxy)-N-methylpyridine-3-carboxamide?

The IUPAC name of 4-[(2S)-5-chloro-6-fluoro-2-phenyl-2-pyrrolidin-2-yl-1,3-dihydroindol-4-yl]-5-fluoro-6-(2-hydroxyethoxy)-N-methylpyridine-3-carboxamide (CID 166748961) is 4-[(2S)-5-chloro-6-fluoro-2-phenyl-2-pyrrolidin-2-yl-1,3-dihydroindol-4-yl]-5-fluoro-6-(2-hydroxyethoxy)-N-methylpyridine-3-carboxamide.

What is the SMILES notation for 4-[(2S)-5-chloro-6-fluoro-2-phenyl-2-pyrrolidin-2-yl-1,3-dihydroindol-4-yl]-5-fluoro-6-(2-hydroxyethoxy)-N-methylpyridine-3-carboxamide?

The canonical SMILES for 4-[(2S)-5-chloro-6-fluoro-2-phenyl-2-pyrrolidin-2-yl-1,3-dihydroindol-4-yl]-5-fluoro-6-(2-hydroxyethoxy)-N-methylpyridine-3-carboxamide is CNC(=O)c1cnc(OCCO)c(F)c1-c1c(Cl)c(F)cc2c1C[C@](c1ccccc1)(C1CCCN1)N2.

What is the InChIKey of 4-[(2S)-5-chloro-6-fluoro-2-phenyl-2-pyrrolidin-2-yl-1,3-dihydroindol-4-yl]-5-fluoro-6-(2-hydroxyethoxy)-N-methylpyridine-3-carboxamide?

The InChIKey is AGGFGCIRIFXQPZ-OHMHCFLMSA-N. The full InChI is InChI=1S/C27H27ClF2N4O3/c1-31-25(36)17-14-33-26(37-11-10-35)24(30)22(17)21-16-13-27(20-8-5-9-32-20,15-6-3-2-4-7-15)34-19(16)12-18(29)23(21)28/h2-4,6-7,12,14,20,32,34-35H,5,8-11,13H2,1H3,(H,31,36)/t20?,27-/m0/s1.

What are the key properties of 4-[(2S)-5-chloro-6-fluoro-2-phenyl-2-pyrrolidin-2-yl-1,3-dihydroindol-4-yl]-5-fluoro-6-(2-hydroxyethoxy)-N-methylpyridine-3-carboxamide?

4-[(2S)-5-chloro-6-fluoro-2-phenyl-2-pyrrolidin-2-yl-1,3-dihydroindol-4-yl]-5-fluoro-6-(2-hydroxyethoxy)-N-methylpyridine-3-carboxamide has a molecular weight of 528.99 g/mol, XLogP of 4.03, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S)-5-chloro-6-fluoro-2-phenyl-2-pyrrolidin-2-yl-1,3-dihydroindol-4-yl]-5-fluoro-6-(2-hydroxyethoxy)-N-methylpyridine-3-carboxamide is sourced from PubChem (CID 166748961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).