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

C29H38Cl2F2N4O4S — CID 56849155

IUPAC2-[[2-(2,6-dichloro-3-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]methoxy]-N-[(1R,3S)-3-(4,4-difluoropiperidin-1-yl)cyclohexyl]-N-methylacetamide
SMILESCc1ccc(Cl)c(S(=O)(=O)N2CCn3cccc3C2COCC(=O)N(C)[C@@H]2CCC[C@H](N3CCC(F)(F)CC3)C2)c1Cl
InChIInChI=1S/C29H38Cl2F2N4O4S/c1-20-8-9-23(30)28(27(20)31)42(39,40)37-16-15-36-12-4-7-24(36)25(37)18-41-19-26(38)34(2)21-5-3-6-22(17-21)35-13-10-29(32,33)11-14-35/h4,7-9,12,21-22,25H,3,5-6,10-11,13-19H2,1-2H3/t21-,22+,25?/m1/s1
InChIKeyZNHIKOWRWMSGJI-RTIVMORXSA-N
MW647.62 g/mol
LogP5.37
Rot. Bonds8

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

2-[[2-(2,6-dichloro-3-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]methoxy]-N-[(1R,3S)-3-(4,4-difluoropiperidin-1-yl)cyclohexyl]-N-methylacetamide (PubChem CID 56849155) 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-[(1R,3S)-3-(4,4-difluoropiperidin-1-yl)cyclohexyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[[2-(2,6-dichloro-3-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]methoxy]-N-[(1R,3S)-3-(4,4-difluoropiperidin-1-yl)cyclohexyl]-N-methylacetamide
PubChem CID56849155
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-[(1R,3S)-3-(4,4-difluoropiperidin-1-yl)cyclohexyl]-N-methylacetamide
SMILESCc1ccc(Cl)c(S(=O)(=O)N2CCn3cccc3C2COCC(=O)N(C)[C@@H]2CCC[C@H](N3CCC(F)(F)CC3)C2)c1Cl
InChIInChI=1S/C29H38Cl2F2N4O4S/c1-20-8-9-23(30)28(27(20)31)42(39,40)37-16-15-36-12-4-7-24(36)25(37)18-41-19-26(38)34(2)21-5-3-6-22(17-21)35-13-10-29(32,33)11-14-35/h4,7-9,12,21-22,25H,3,5-6,10-11,13-19H2,1-2H3/t21-,22+,25?/m1/s1
InChIKeyZNHIKOWRWMSGJI-RTIVMORXSA-N
XLogP5.37
TPSA75.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.62
LogP ≤ 55.37
H-Bond Donors ≤ 50
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-[(1R,3S)-3-(4,4-difluoropiperidin-1-yl)cyclohexyl]-N-methylacetamide 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-[(1R,3S)-3-(4,4-difluoropiperidin-1-yl)cyclohexyl]-N-methylacetamide?
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-[(1R,3S)-3-(4,4-difluoropiperidin-1-yl)cyclohexyl]-N-methylacetamide (CID 56849155) is 2-[[2-(2,6-dichloro-3-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]methoxy]-N-[(1R,3S)-3-(4,4-difluoropiperidin-1-yl)cyclohexyl]-N-methylacetamide.
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-[(1R,3S)-3-(4,4-difluoropiperidin-1-yl)cyclohexyl]-N-methylacetamide?
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-[(1R,3S)-3-(4,4-difluoropiperidin-1-yl)cyclohexyl]-N-methylacetamide is Cc1ccc(Cl)c(S(=O)(=O)N2CCn3cccc3C2COCC(=O)N(C)[C@@H]2CCC[C@H](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-[(1R,3S)-3-(4,4-difluoropiperidin-1-yl)cyclohexyl]-N-methylacetamide?
The InChIKey is ZNHIKOWRWMSGJI-RTIVMORXSA-N. The full InChI is InChI=1S/C29H38Cl2F2N4O4S/c1-20-8-9-23(30)28(27(20)31)42(39,40)37-16-15-36-12-4-7-24(36)25(37)18-41-19-26(38)34(2)21-5-3-6-22(17-21)35-13-10-29(32,33)11-14-35/h4,7-9,12,21-22,25H,3,5-6,10-11,13-19H2,1-2H3/t21-,22+,25?/m1/s1.
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-[(1R,3S)-3-(4,4-difluoropiperidin-1-yl)cyclohexyl]-N-methylacetamide?
2-[[2-(2,6-dichloro-3-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]methoxy]-N-[(1R,3S)-3-(4,4-difluoropiperidin-1-yl)cyclohexyl]-N-methylacetamide has a molecular weight of 647.62 g/mol, XLogP of 5.37, 8 rotatable bonds, 0 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-[(1R,3S)-3-(4,4-difluoropiperidin-1-yl)cyclohexyl]-N-methylacetamide is sourced from PubChem (CID 56849155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).