tert-butyl (2S)-4-[(3R)-1-[7-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]-2-methyl-1H-indol-4-yl]pyrrolidin-3-yl]-2,6-dimethylpiperazine-1-carboxylate

C33H42FN7O3 — CID 175593458

About tert-butyl (2S)-4-[(3R)-1-[7-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]-2-methyl-1H-indol-4-yl]pyrrolidin-3-yl]-2,6-dimethylpiperazine-1-carboxylate

tert-butyl (2S)-4-[(3R)-1-[7-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]-2-methyl-1H-indol-4-yl]pyrrolidin-3-yl]-2,6-dimethylpiperazine-1-carboxylate (PubChem CID 175593458) has the molecular formula C33H42FN7O3 and a molecular weight of 603.74 g/mol. Its IUPAC name is tert-butyl (2S)-4-[(3R)-1-[7-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]-2-methyl-1H-indol-4-yl]pyrrolidin-3-yl]-2,6-dimethylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-4-[(3R)-1-[7-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]-2-methyl-1H-indol-4-yl]pyrrolidin-3-yl]-2,6-dimethylpiperazine-1-carboxylate
• PubChem CID: 175593458
• Molecular Formula: C33H42FN7O3
• Molecular Weight: 603.74 g/mol
• Exact Mass: 603.33
• IUPAC Name: tert-butyl (2S)-4-[(3R)-1-[7-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]-2-methyl-1H-indol-4-yl]pyrrolidin-3-yl]-2,6-dimethylpiperazine-1-carboxylate
• SMILES: Cc1cn2cc(NC(=O)c3ccc(N4CC[C@@H](N5CC(C)N(C(=O)OC(C)(C)C)[C@@H](C)C5)C4)c4cc(C)[nH]c34)cc(F)c2n1
• InChI: InChI=1S/C33H42FN7O3/c1-19-12-26-28(38-11-10-24(18-38)39-15-21(3)41(22(4)16-39)32(43)44-33(5,6)7)9-8-25(29(26)35-19)31(42)37-23-13-27(34)30-36-20(2)14-40(30)17-23/h8-9,12-14,17,21-22,24,35H,10-11,15-16,18H2,1-7H3,(H,37,42)/t21-,22?,24+/m0/s1
• InChIKey: IJFSFBXCHGKPTR-RRUPDEEPSA-N
• XLogP: 5.73
• TPSA: 98.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.74
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-[(3R)-1-[7-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]-2-methyl-1H-indol-4-yl]pyrrolidin-3-yl]-2,6-dimethylpiperazine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-4-[(3R)-1-[7-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]-2-methyl-1H-indol-4-yl]pyrrolidin-3-yl]-2,6-dimethylpiperazine-1-carboxylate (CID 175593458) is tert-butyl (2S)-4-[(3R)-1-[7-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]-2-methyl-1H-indol-4-yl]pyrrolidin-3-yl]-2,6-dimethylpiperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-4-[(3R)-1-[7-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]-2-methyl-1H-indol-4-yl]pyrrolidin-3-yl]-2,6-dimethylpiperazine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-4-[(3R)-1-[7-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]-2-methyl-1H-indol-4-yl]pyrrolidin-3-yl]-2,6-dimethylpiperazine-1-carboxylate is Cc1cn2cc(NC(=O)c3ccc(N4CC[C@@H](N5CC(C)N(C(=O)OC(C)(C)C)[C@@H](C)C5)C4)c4cc(C)[nH]c34)cc(F)c2n1.

What is the InChIKey of tert-butyl (2S)-4-[(3R)-1-[7-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]-2-methyl-1H-indol-4-yl]pyrrolidin-3-yl]-2,6-dimethylpiperazine-1-carboxylate?

The InChIKey is IJFSFBXCHGKPTR-RRUPDEEPSA-N. The full InChI is InChI=1S/C33H42FN7O3/c1-19-12-26-28(38-11-10-24(18-38)39-15-21(3)41(22(4)16-39)32(43)44-33(5,6)7)9-8-25(29(26)35-19)31(42)37-23-13-27(34)30-36-20(2)14-40(30)17-23/h8-9,12-14,17,21-22,24,35H,10-11,15-16,18H2,1-7H3,(H,37,42)/t21-,22?,24+/m0/s1.

What are the key properties of tert-butyl (2S)-4-[(3R)-1-[7-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]-2-methyl-1H-indol-4-yl]pyrrolidin-3-yl]-2,6-dimethylpiperazine-1-carboxylate?

tert-butyl (2S)-4-[(3R)-1-[7-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]-2-methyl-1H-indol-4-yl]pyrrolidin-3-yl]-2,6-dimethylpiperazine-1-carboxylate has a molecular weight of 603.74 g/mol, XLogP of 5.73, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-4-[(3R)-1-[7-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]-2-methyl-1H-indol-4-yl]pyrrolidin-3-yl]-2,6-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 175593458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).