[(3R,4S)-4-amino-1-(2,6-difluorophenyl)sulfonylpyrrolidin-3-yl]-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone

About [(3R,4S)-4-amino-1-(2,6-difluorophenyl)sulfonylpyrrolidin-3-yl]-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone

[(3R,4S)-4-amino-1-(2,6-difluorophenyl)sulfonylpyrrolidin-3-yl]-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone (PubChem CID 66786027) has the molecular formula C27H33F2N5O4S and a molecular weight of 561.66 g/mol. Its IUPAC name is [(3R,4S)-4-amino-1-(2,6-difluorophenyl)sulfonylpyrrolidin-3-yl]-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name	[(3R,4S)-4-amino-1-(2,6-difluorophenyl)sulfonylpyrrolidin-3-yl]-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone
PubChem CID	66786027
Molecular Formula	C27H33F2N5O4S
Molecular Weight	561.66 g/mol
Exact Mass	561.22
IUPAC Name	[(3R,4S)-4-amino-1-(2,6-difluorophenyl)sulfonylpyrrolidin-3-yl]-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone
SMILES	COCCCn1c([C@@H]2CCCN(C(=O)[C@@H]3CN(S(=O)(=O)c4c(F)cccc4F)C[C@H]3N)C2)nc2ccccc21
InChI	InChI=1S/C27H33F2N5O4S/c1-38-14-6-13-34-24-11-3-2-10-23(24)31-26(34)18-7-5-12-32(15-18)27(35)19-16-33(17-22(19)30)39(36,37)25-20(28)8-4-9-21(25)29/h2-4,8-11,18-19,22H,5-7,12-17,30H2,1H3/t18-,19-,22-/m1/s1
InChIKey	QEJNGHRCOUDSMB-WOIUINJBSA-N
XLogP	2.70
TPSA	110.76 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	8
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.66
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-4-amino-1-(2,6-difluorophenyl)sulfonylpyrrolidin-3-yl]-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone?

The IUPAC name of [(3R,4S)-4-amino-1-(2,6-difluorophenyl)sulfonylpyrrolidin-3-yl]-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone (CID 66786027) is [(3R,4S)-4-amino-1-(2,6-difluorophenyl)sulfonylpyrrolidin-3-yl]-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone.

What is the SMILES notation for [(3R,4S)-4-amino-1-(2,6-difluorophenyl)sulfonylpyrrolidin-3-yl]-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone?

The canonical SMILES for [(3R,4S)-4-amino-1-(2,6-difluorophenyl)sulfonylpyrrolidin-3-yl]-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone is COCCCn1c([C@@H]2CCCN(C(=O)[C@@H]3CN(S(=O)(=O)c4c(F)cccc4F)C[C@H]3N)C2)nc2ccccc21.

What is the InChIKey of [(3R,4S)-4-amino-1-(2,6-difluorophenyl)sulfonylpyrrolidin-3-yl]-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone?

The InChIKey is QEJNGHRCOUDSMB-WOIUINJBSA-N. The full InChI is InChI=1S/C27H33F2N5O4S/c1-38-14-6-13-34-24-11-3-2-10-23(24)31-26(34)18-7-5-12-32(15-18)27(35)19-16-33(17-22(19)30)39(36,37)25-20(28)8-4-9-21(25)29/h2-4,8-11,18-19,22H,5-7,12-17,30H2,1H3/t18-,19-,22-/m1/s1.

What are the key properties of [(3R,4S)-4-amino-1-(2,6-difluorophenyl)sulfonylpyrrolidin-3-yl]-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone?

[(3R,4S)-4-amino-1-(2,6-difluorophenyl)sulfonylpyrrolidin-3-yl]-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone has a molecular weight of 561.66 g/mol, XLogP of 2.70, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S)-4-amino-1-(2,6-difluorophenyl)sulfonylpyrrolidin-3-yl]-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 66786027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).