(1S)-2-(2,4-difluorophenyl)sulfonyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine

C22H22F2N2O5S — CID 42554134

IUPAC(1S)-2-(2,4-difluorophenyl)sulfonyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
SMILESCOc1cc([C@H]2c3cccn3CCN2S(=O)(=O)c2ccc(F)cc2F)cc(OC)c1OC
InChIInChI=1S/C22H22F2N2O5S/c1-29-18-11-14(12-19(30-2)22(18)31-3)21-17-5-4-8-25(17)9-10-26(21)32(27,28)20-7-6-15(23)13-16(20)24/h4-8,11-13,21H,9-10H2,1-3H3/t21-/m0/s1
InChIKeyAYXGQPJCFFQHBS-NRFANRHFSA-N
MW464.49 g/mol
LogP3.59
Rot. Bonds6

About (1S)-2-(2,4-difluorophenyl)sulfonyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine

(1S)-2-(2,4-difluorophenyl)sulfonyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine (PubChem CID 42554134) has the molecular formula C22H22F2N2O5S and a molecular weight of 464.49 g/mol. Its IUPAC name is (1S)-2-(2,4-difluorophenyl)sulfonyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine.

Molecular Properties

Compound Name(1S)-2-(2,4-difluorophenyl)sulfonyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
PubChem CID42554134
Molecular FormulaC22H22F2N2O5S
Molecular Weight464.49 g/mol
Exact Mass464.12
IUPAC Name(1S)-2-(2,4-difluorophenyl)sulfonyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
SMILESCOc1cc([C@H]2c3cccn3CCN2S(=O)(=O)c2ccc(F)cc2F)cc(OC)c1OC
InChIInChI=1S/C22H22F2N2O5S/c1-29-18-11-14(12-19(30-2)22(18)31-3)21-17-5-4-8-25(17)9-10-26(21)32(27,28)20-7-6-15(23)13-16(20)24/h4-8,11-13,21H,9-10H2,1-3H3/t21-/m0/s1
InChIKeyAYXGQPJCFFQHBS-NRFANRHFSA-N
XLogP3.59
TPSA70.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.49
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2,4-difluorophenyl)sulfonyl-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 43994007
2-(2,4-difluorophenyl)sulfonyl-1-pyridin-4-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 43994353
2-(2,4-difluorophenyl)sulfonyl-1-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 43994316
2-[3-(trifluoromethyl)phenyl]sulfonyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 16830431
1-[4-[[(1S)-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]phenyl]ethanone
CID 42554120
2-(2,4-difluorophenyl)sulfonyl-1-thiophen-2-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 43994388
4-[[1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]morpholine
CID 43994419
1-(4-fluorophenyl)-2-(2-fluorophenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 43994037
2-(2-fluorophenyl)sulfonyl-1-(4-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 43994145
(1S)-2-(benzenesulfonyl)-1-(3,4-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 42554003
1-(3,4-dimethoxyphenyl)-2-[2-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 16830408
(1R)-1-(4-fluorophenyl)-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 7387055

Frequently Asked Questions

What is the IUPAC name of (1S)-2-(2,4-difluorophenyl)sulfonyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine?
The IUPAC name of (1S)-2-(2,4-difluorophenyl)sulfonyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine (CID 42554134) is (1S)-2-(2,4-difluorophenyl)sulfonyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine.
What is the SMILES notation for (1S)-2-(2,4-difluorophenyl)sulfonyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine?
The canonical SMILES for (1S)-2-(2,4-difluorophenyl)sulfonyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine is COc1cc([C@H]2c3cccn3CCN2S(=O)(=O)c2ccc(F)cc2F)cc(OC)c1OC.
What is the InChIKey of (1S)-2-(2,4-difluorophenyl)sulfonyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine?
The InChIKey is AYXGQPJCFFQHBS-NRFANRHFSA-N. The full InChI is InChI=1S/C22H22F2N2O5S/c1-29-18-11-14(12-19(30-2)22(18)31-3)21-17-5-4-8-25(17)9-10-26(21)32(27,28)20-7-6-15(23)13-16(20)24/h4-8,11-13,21H,9-10H2,1-3H3/t21-/m0/s1.
What are the key properties of (1S)-2-(2,4-difluorophenyl)sulfonyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine?
(1S)-2-(2,4-difluorophenyl)sulfonyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine has a molecular weight of 464.49 g/mol, XLogP of 3.59, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-(2,4-difluorophenyl)sulfonyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine is sourced from PubChem (CID 42554134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).