(2S)-1-N-(1-carbamoylindol-3-yl)-2-N-[[3-chloro-2-fluoro-5-[(4-methoxypiperidin-1-yl)methyl]phenyl]methyl]pyrrolidine-1,2-dicarboxamide

C29H34ClFN6O4 — CID 130322319

About (2S)-1-N-(1-carbamoylindol-3-yl)-2-N-[[3-chloro-2-fluoro-5-[(4-methoxypiperidin-1-yl)methyl]phenyl]methyl]pyrrolidine-1,2-dicarboxamide

(2S)-1-N-(1-carbamoylindol-3-yl)-2-N-[[3-chloro-2-fluoro-5-[(4-methoxypiperidin-1-yl)methyl]phenyl]methyl]pyrrolidine-1,2-dicarboxamide (PubChem CID 130322319) has the molecular formula C29H34ClFN6O4 and a molecular weight of 585.08 g/mol. Its IUPAC name is (2S)-1-N-(1-carbamoylindol-3-yl)-2-N-[[3-chloro-2-fluoro-5-[(4-methoxypiperidin-1-yl)methyl]phenyl]methyl]pyrrolidine-1,2-dicarboxamide.

Molecular Properties

• Compound Name: (2S)-1-N-(1-carbamoylindol-3-yl)-2-N-[[3-chloro-2-fluoro-5-[(4-methoxypiperidin-1-yl)methyl]phenyl]methyl]pyrrolidine-1,2-dicarboxamide
• PubChem CID: 130322319
• Molecular Formula: C29H34ClFN6O4
• Molecular Weight: 585.08 g/mol
• Exact Mass: 584.23
• IUPAC Name: (2S)-1-N-(1-carbamoylindol-3-yl)-2-N-[[3-chloro-2-fluoro-5-[(4-methoxypiperidin-1-yl)methyl]phenyl]methyl]pyrrolidine-1,2-dicarboxamide
• SMILES: COC1CCN(Cc2cc(Cl)c(F)c(CNC(=O)[C@@H]3CCCN3C(=O)Nc3cn(C(N)=O)c4ccccc34)c2)CC1
• InChI: InChI=1S/C29H34ClFN6O4/c1-41-20-8-11-35(12-9-20)16-18-13-19(26(31)22(30)14-18)15-33-27(38)25-7-4-10-36(25)29(40)34-23-17-37(28(32)39)24-6-3-2-5-21(23)24/h2-3,5-6,13-14,17,20,25H,4,7-12,15-16H2,1H3,(H2,32,39)(H,33,38)(H,34,40)/t25-/m0/s1
• InChIKey: PARZRBMLVKHNPM-VWLOTQADSA-N
• XLogP: 4.28
• TPSA: 121.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.08
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-1-N-(1-carbamoylindol-3-yl)-2-N-[[3-chloro-2-fluoro-5-[(4-methoxypiperidin-1-yl)methyl]phenyl]methyl]pyrrolidine-1,2-dicarboxamide?

The IUPAC name of (2S)-1-N-(1-carbamoylindol-3-yl)-2-N-[[3-chloro-2-fluoro-5-[(4-methoxypiperidin-1-yl)methyl]phenyl]methyl]pyrrolidine-1,2-dicarboxamide (CID 130322319) is (2S)-1-N-(1-carbamoylindol-3-yl)-2-N-[[3-chloro-2-fluoro-5-[(4-methoxypiperidin-1-yl)methyl]phenyl]methyl]pyrrolidine-1,2-dicarboxamide.

What is the SMILES notation for (2S)-1-N-(1-carbamoylindol-3-yl)-2-N-[[3-chloro-2-fluoro-5-[(4-methoxypiperidin-1-yl)methyl]phenyl]methyl]pyrrolidine-1,2-dicarboxamide?

The canonical SMILES for (2S)-1-N-(1-carbamoylindol-3-yl)-2-N-[[3-chloro-2-fluoro-5-[(4-methoxypiperidin-1-yl)methyl]phenyl]methyl]pyrrolidine-1,2-dicarboxamide is COC1CCN(Cc2cc(Cl)c(F)c(CNC(=O)[C@@H]3CCCN3C(=O)Nc3cn(C(N)=O)c4ccccc34)c2)CC1.

What is the InChIKey of (2S)-1-N-(1-carbamoylindol-3-yl)-2-N-[[3-chloro-2-fluoro-5-[(4-methoxypiperidin-1-yl)methyl]phenyl]methyl]pyrrolidine-1,2-dicarboxamide?

The InChIKey is PARZRBMLVKHNPM-VWLOTQADSA-N. The full InChI is InChI=1S/C29H34ClFN6O4/c1-41-20-8-11-35(12-9-20)16-18-13-19(26(31)22(30)14-18)15-33-27(38)25-7-4-10-36(25)29(40)34-23-17-37(28(32)39)24-6-3-2-5-21(23)24/h2-3,5-6,13-14,17,20,25H,4,7-12,15-16H2,1H3,(H2,32,39)(H,33,38)(H,34,40)/t25-/m0/s1.

What are the key properties of (2S)-1-N-(1-carbamoylindol-3-yl)-2-N-[[3-chloro-2-fluoro-5-[(4-methoxypiperidin-1-yl)methyl]phenyl]methyl]pyrrolidine-1,2-dicarboxamide?

(2S)-1-N-(1-carbamoylindol-3-yl)-2-N-[[3-chloro-2-fluoro-5-[(4-methoxypiperidin-1-yl)methyl]phenyl]methyl]pyrrolidine-1,2-dicarboxamide has a molecular weight of 585.08 g/mol, XLogP of 4.28, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-N-(1-carbamoylindol-3-yl)-2-N-[[3-chloro-2-fluoro-5-[(4-methoxypiperidin-1-yl)methyl]phenyl]methyl]pyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 130322319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).