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

C29H38Cl2F2N4O4S — CID 123659872

IUPAC2-[[2-(2,6-dichloro-3-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]methoxy]-N-[3-(4,4-difluoropiperidin-1-yl)cyclohexyl]propanamide
SMILESCc1ccc(Cl)c(S(=O)(=O)N2CCn3cccc3C2COC(C)C(=O)NC2CCCC(N3CCC(F)(F)CC3)C2)c1Cl
InChIInChI=1S/C29H38Cl2F2N4O4S/c1-19-8-9-23(30)27(26(19)31)42(39,40)37-16-15-36-12-4-7-24(36)25(37)18-41-20(2)28(38)34-21-5-3-6-22(17-21)35-13-10-29(32,33)11-14-35/h4,7-9,12,20-22,25H,3,5-6,10-11,13-18H2,1-2H3,(H,34,38)
InChIKeyDQHQMAOFMVWSSU-UHFFFAOYSA-N
MW647.62 g/mol
LogP5.41
Rot. Bonds8

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

2-[[2-(2,6-dichloro-3-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]methoxy]-N-[3-(4,4-difluoropiperidin-1-yl)cyclohexyl]propanamide (PubChem CID 123659872) has the molecular formula C29H38Cl2F2N4O4S and a molecular weight of 647.62 g/mol. Its IUPAC name is 2-[[2-(2,6-dichloro-3-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]methoxy]-N-[3-(4,4-difluoropiperidin-1-yl)cyclohexyl]propanamide.

Molecular Properties

Compound Name2-[[2-(2,6-dichloro-3-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]methoxy]-N-[3-(4,4-difluoropiperidin-1-yl)cyclohexyl]propanamide
PubChem CID123659872
Molecular FormulaC29H38Cl2F2N4O4S
Molecular Weight647.62 g/mol
Exact Mass646.20
IUPAC Name2-[[2-(2,6-dichloro-3-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]methoxy]-N-[3-(4,4-difluoropiperidin-1-yl)cyclohexyl]propanamide
SMILESCc1ccc(Cl)c(S(=O)(=O)N2CCn3cccc3C2COC(C)C(=O)NC2CCCC(N3CCC(F)(F)CC3)C2)c1Cl
InChIInChI=1S/C29H38Cl2F2N4O4S/c1-19-8-9-23(30)27(26(19)31)42(39,40)37-16-15-36-12-4-7-24(36)25(37)18-41-20(2)28(38)34-21-5-3-6-22(17-21)35-13-10-29(32,33)11-14-35/h4,7-9,12,20-22,25H,3,5-6,10-11,13-18H2,1-2H3,(H,34,38)
InChIKeyDQHQMAOFMVWSSU-UHFFFAOYSA-N
XLogP5.41
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.62
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[2-(2,6-dichloro-3-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]methoxy]-N-[3-(4,4-difluoropiperidin-1-yl)cyclohexyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,6-dichloro-3-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]methoxy]-N-[3-(4,4-difluoropiperidin-1-yl)cyclohexyl]propanamide?
The IUPAC name of 2-[[2-(2,6-dichloro-3-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]methoxy]-N-[3-(4,4-difluoropiperidin-1-yl)cyclohexyl]propanamide (CID 123659872) is 2-[[2-(2,6-dichloro-3-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]methoxy]-N-[3-(4,4-difluoropiperidin-1-yl)cyclohexyl]propanamide.
What is the SMILES notation for 2-[[2-(2,6-dichloro-3-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]methoxy]-N-[3-(4,4-difluoropiperidin-1-yl)cyclohexyl]propanamide?
The canonical SMILES for 2-[[2-(2,6-dichloro-3-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]methoxy]-N-[3-(4,4-difluoropiperidin-1-yl)cyclohexyl]propanamide is Cc1ccc(Cl)c(S(=O)(=O)N2CCn3cccc3C2COC(C)C(=O)NC2CCCC(N3CCC(F)(F)CC3)C2)c1Cl.
What is the InChIKey of 2-[[2-(2,6-dichloro-3-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]methoxy]-N-[3-(4,4-difluoropiperidin-1-yl)cyclohexyl]propanamide?
The InChIKey is DQHQMAOFMVWSSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38Cl2F2N4O4S/c1-19-8-9-23(30)27(26(19)31)42(39,40)37-16-15-36-12-4-7-24(36)25(37)18-41-20(2)28(38)34-21-5-3-6-22(17-21)35-13-10-29(32,33)11-14-35/h4,7-9,12,20-22,25H,3,5-6,10-11,13-18H2,1-2H3,(H,34,38).
What are the key properties of 2-[[2-(2,6-dichloro-3-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]methoxy]-N-[3-(4,4-difluoropiperidin-1-yl)cyclohexyl]propanamide?
2-[[2-(2,6-dichloro-3-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]methoxy]-N-[3-(4,4-difluoropiperidin-1-yl)cyclohexyl]propanamide has a molecular weight of 647.62 g/mol, XLogP of 5.41, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,6-dichloro-3-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]methoxy]-N-[3-(4,4-difluoropiperidin-1-yl)cyclohexyl]propanamide is sourced from PubChem (CID 123659872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).