2-[2-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]-1-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]ethanone

C29H29ClF3N5O3S — CID 67135494

IUPAC2-[2-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]-1-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]ethanone
SMILESCc1ccc2nc(C3CCN(C(=O)CC4c5cccn5CCN4S(=O)(=O)c4ccc(C(F)(F)F)cc4Cl)CC3)[nH]c2c1
InChIInChI=1S/C29H29ClF3N5O3S/c1-18-4-6-22-23(15-18)35-28(34-22)19-8-11-37(12-9-19)27(39)17-25-24-3-2-10-36(24)13-14-38(25)42(40,41)26-7-5-20(16-21(26)30)29(31,32)33/h2-7,10,15-16,19,25H,8-9,11-14,17H2,1H3,(H,34,35)
InChIKeyMVGFKSGSICXPDZ-UHFFFAOYSA-N
MW620.10 g/mol
LogP5.89
Rot. Bonds5

About 2-[2-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]-1-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]ethanone

2-[2-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]-1-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]ethanone (PubChem CID 67135494) has the molecular formula C29H29ClF3N5O3S and a molecular weight of 620.10 g/mol. Its IUPAC name is 2-[2-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]-1-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[2-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]-1-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]ethanone
PubChem CID67135494
Molecular FormulaC29H29ClF3N5O3S
Molecular Weight620.10 g/mol
Exact Mass619.16
IUPAC Name2-[2-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]-1-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]ethanone
SMILESCc1ccc2nc(C3CCN(C(=O)CC4c5cccn5CCN4S(=O)(=O)c4ccc(C(F)(F)F)cc4Cl)CC3)[nH]c2c1
InChIInChI=1S/C29H29ClF3N5O3S/c1-18-4-6-22-23(15-18)35-28(34-22)19-8-11-37(12-9-19)27(39)17-25-24-3-2-10-36(24)13-14-38(25)42(40,41)26-7-5-20(16-21(26)30)29(31,32)33/h2-7,10,15-16,19,25H,8-9,11-14,17H2,1H3,(H,34,35)
InChIKeyMVGFKSGSICXPDZ-UHFFFAOYSA-N
XLogP5.89
TPSA91.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.10
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[2-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]-1-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]-1-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]ethanone?
The IUPAC name of 2-[2-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]-1-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]ethanone (CID 67135494) is 2-[2-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]-1-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-[2-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]-1-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-[2-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]-1-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]ethanone is Cc1ccc2nc(C3CCN(C(=O)CC4c5cccn5CCN4S(=O)(=O)c4ccc(C(F)(F)F)cc4Cl)CC3)[nH]c2c1.
What is the InChIKey of 2-[2-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]-1-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]ethanone?
The InChIKey is MVGFKSGSICXPDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClF3N5O3S/c1-18-4-6-22-23(15-18)35-28(34-22)19-8-11-37(12-9-19)27(39)17-25-24-3-2-10-36(24)13-14-38(25)42(40,41)26-7-5-20(16-21(26)30)29(31,32)33/h2-7,10,15-16,19,25H,8-9,11-14,17H2,1H3,(H,34,35).
What are the key properties of 2-[2-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]-1-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]ethanone?
2-[2-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]-1-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]ethanone has a molecular weight of 620.10 g/mol, XLogP of 5.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]-1-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 67135494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).