N-[3-(4,4-difluoropiperidin-1-yl)cyclohexyl]-4-[2-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]-N-methylbutanamide

C32H46F2N4O4S — CID 66606137

About N-[3-(4,4-difluoropiperidin-1-yl)cyclohexyl]-4-[2-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]-N-methylbutanamide

N-[3-(4,4-difluoropiperidin-1-yl)cyclohexyl]-4-[2-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]-N-methylbutanamide (PubChem CID 66606137) has the molecular formula C32H46F2N4O4S and a molecular weight of 620.81 g/mol. Its IUPAC name is N-[3-(4,4-difluoropiperidin-1-yl)cyclohexyl]-4-[2-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]-N-methylbutanamide.

Molecular Properties

• Compound Name: N-[3-(4,4-difluoropiperidin-1-yl)cyclohexyl]-4-[2-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]-N-methylbutanamide
• PubChem CID: 66606137
• Molecular Formula: C32H46F2N4O4S
• Molecular Weight: 620.81 g/mol
• Exact Mass: 620.32
• IUPAC Name: N-[3-(4,4-difluoropiperidin-1-yl)cyclohexyl]-4-[2-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]-N-methylbutanamide
• SMILES: COc1cc(C)c(S(=O)(=O)N2CCn3cccc3C2CCCC(=O)N(C)C2CCCC(N3CCC(F)(F)CC3)C2)c(C)c1
• InChI: InChI=1S/C32H46F2N4O4S/c1-23-20-27(42-4)21-24(2)31(23)43(40,41)38-19-18-37-15-7-11-28(37)29(38)10-6-12-30(39)35(3)25-8-5-9-26(22-25)36-16-13-32(33,34)14-17-36/h7,11,15,20-21,25-26,29H,5-6,8-10,12-14,16-19,22H2,1-4H3
• InChIKey: KVBRRWLKDIOKDY-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 75.09 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.81
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-(4,4-difluoropiperidin-1-yl)cyclohexyl]-4-[2-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]-N-methylbutanamide?

The IUPAC name of N-[3-(4,4-difluoropiperidin-1-yl)cyclohexyl]-4-[2-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]-N-methylbutanamide (CID 66606137) is N-[3-(4,4-difluoropiperidin-1-yl)cyclohexyl]-4-[2-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]-N-methylbutanamide.

What is the SMILES notation for N-[3-(4,4-difluoropiperidin-1-yl)cyclohexyl]-4-[2-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]-N-methylbutanamide?

The canonical SMILES for N-[3-(4,4-difluoropiperidin-1-yl)cyclohexyl]-4-[2-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]-N-methylbutanamide is COc1cc(C)c(S(=O)(=O)N2CCn3cccc3C2CCCC(=O)N(C)C2CCCC(N3CCC(F)(F)CC3)C2)c(C)c1.

What is the InChIKey of N-[3-(4,4-difluoropiperidin-1-yl)cyclohexyl]-4-[2-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]-N-methylbutanamide?

The InChIKey is KVBRRWLKDIOKDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46F2N4O4S/c1-23-20-27(42-4)21-24(2)31(23)43(40,41)38-19-18-37-15-7-11-28(37)29(38)10-6-12-30(39)35(3)25-8-5-9-26(22-25)36-16-13-32(33,34)14-17-36/h7,11,15,20-21,25-26,29H,5-6,8-10,12-14,16-19,22H2,1-4H3.

What are the key properties of N-[3-(4,4-difluoropiperidin-1-yl)cyclohexyl]-4-[2-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]-N-methylbutanamide?

N-[3-(4,4-difluoropiperidin-1-yl)cyclohexyl]-4-[2-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]-N-methylbutanamide has a molecular weight of 620.81 g/mol, XLogP of 5.53, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(4,4-difluoropiperidin-1-yl)cyclohexyl]-4-[2-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]-N-methylbutanamide is sourced from PubChem (CID 66606137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).