tert-butyl (2R,5S)-4-[2-[6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-[[3-(hydroxymethyl)-3-methylmorpholin-4-yl]methyl]-2-methylpiperazine-1-carboxylate

C32H51F2N5O5 — CID 118557768

About tert-butyl (2R,5S)-4-[2-[6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-[[3-(hydroxymethyl)-3-methylmorpholin-4-yl]methyl]-2-methylpiperazine-1-carboxylate

tert-butyl (2R,5S)-4-[2-[6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-[[3-(hydroxymethyl)-3-methylmorpholin-4-yl]methyl]-2-methylpiperazine-1-carboxylate (PubChem CID 118557768) has the molecular formula C32H51F2N5O5 and a molecular weight of 623.79 g/mol. Its IUPAC name is tert-butyl (2R,5S)-4-[2-[6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-[[3-(hydroxymethyl)-3-methylmorpholin-4-yl]methyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R,5S)-4-[2-[6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-[[3-(hydroxymethyl)-3-methylmorpholin-4-yl]methyl]-2-methylpiperazine-1-carboxylate
• PubChem CID: 118557768
• Molecular Formula: C32H51F2N5O5
• Molecular Weight: 623.79 g/mol
• Exact Mass: 623.39
• IUPAC Name: tert-butyl (2R,5S)-4-[2-[6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-[[3-(hydroxymethyl)-3-methylmorpholin-4-yl]methyl]-2-methylpiperazine-1-carboxylate
• SMILES: CCCC(F)(F)c1cc2c(cn1)C(C)(C)CN2C(=O)CN1C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]1CN1CCOCC1(C)CO
• InChI: InChI=1S/C32H51F2N5O5/c1-9-10-32(33,34)26-13-25-24(14-35-26)30(6,7)19-39(25)27(41)18-36-15-22(2)38(28(42)44-29(3,4)5)17-23(36)16-37-11-12-43-21-31(37,8)20-40/h13-14,22-23,40H,9-12,15-21H2,1-8H3/t22-,23+,31?/m1/s1
• InChIKey: UWLZJPPMWNNADU-SRCUMICNSA-N
• XLogP: 3.99
• TPSA: 98.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.79
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-4-[2-[6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-[[3-(hydroxymethyl)-3-methylmorpholin-4-yl]methyl]-2-methylpiperazine-1-carboxylate?

The IUPAC name of tert-butyl (2R,5S)-4-[2-[6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-[[3-(hydroxymethyl)-3-methylmorpholin-4-yl]methyl]-2-methylpiperazine-1-carboxylate (CID 118557768) is tert-butyl (2R,5S)-4-[2-[6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-[[3-(hydroxymethyl)-3-methylmorpholin-4-yl]methyl]-2-methylpiperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (2R,5S)-4-[2-[6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-[[3-(hydroxymethyl)-3-methylmorpholin-4-yl]methyl]-2-methylpiperazine-1-carboxylate?

The canonical SMILES for tert-butyl (2R,5S)-4-[2-[6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-[[3-(hydroxymethyl)-3-methylmorpholin-4-yl]methyl]-2-methylpiperazine-1-carboxylate is CCCC(F)(F)c1cc2c(cn1)C(C)(C)CN2C(=O)CN1C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]1CN1CCOCC1(C)CO.

What is the InChIKey of tert-butyl (2R,5S)-4-[2-[6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-[[3-(hydroxymethyl)-3-methylmorpholin-4-yl]methyl]-2-methylpiperazine-1-carboxylate?

The InChIKey is UWLZJPPMWNNADU-SRCUMICNSA-N. The full InChI is InChI=1S/C32H51F2N5O5/c1-9-10-32(33,34)26-13-25-24(14-35-26)30(6,7)19-39(25)27(41)18-36-15-22(2)38(28(42)44-29(3,4)5)17-23(36)16-37-11-12-43-21-31(37,8)20-40/h13-14,22-23,40H,9-12,15-21H2,1-8H3/t22-,23+,31?/m1/s1.

What are the key properties of tert-butyl (2R,5S)-4-[2-[6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-[[3-(hydroxymethyl)-3-methylmorpholin-4-yl]methyl]-2-methylpiperazine-1-carboxylate?

tert-butyl (2R,5S)-4-[2-[6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-[[3-(hydroxymethyl)-3-methylmorpholin-4-yl]methyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 623.79 g/mol, XLogP of 3.99, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R,5S)-4-[2-[6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-[[3-(hydroxymethyl)-3-methylmorpholin-4-yl]methyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 118557768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).