ethane;4-[4-[3-(4-methoxyphenyl)-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyrazin-7-yl]-2-methylbutan-2-yl]-1,4-thiazinane 1,1-dioxide;4-[2-methyl-4-[5-(1-methylpyrazol-4-yl)-3-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyrazin-7-yl]butan-2-yl]-1,4-thiazinane 1,1-dioxide

C54H67F3N12O6S2 — CID 178169951

IUPACethane;4-[4-[3-(4-methoxyphenyl)-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyrazin-7-yl]-2-methylbutan-2-yl]-1,4-thiazinane 1,1-dioxide;4-[2-methyl-4-[5-(1-methylpyrazol-4-yl)-3-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyrazin-7-yl]butan-2-yl]-1,4-thiazinane 1,1-dioxide
SMILESCC.COc1ccc(-c2cnc3c(CCC(C)(C)N4CCS(=O)(=O)CC4)cn(-c4cnn(C)c4)c3n2)cc1.Cn1cc(-n2cc(CCC(C)(C)N3CCS(=O)(=O)CC3)c3ncc(-c4ccc(OC(F)(F)F)cc4)nc32)cn1
InChIInChI=1S/C26H29F3N6O3S.C26H32N6O3S.C2H6/c1-25(2,34-10-12-39(36,37)13-11-34)9-8-19-16-35(20-14-31-33(3)17-20)24-23(19)30-15-22(32-24)18-4-6-21(7-5-18)38-26(27,28)29;1-26(2,31-11-13-36(33,34)14-12-31)10-9-20-17-32(21-15-28-30(3)18-21)25-24(20)27-16-23(29-25)19-5-7-22(35-4)8-6-19;1-2/h4-7,14-17H,8-13H2,1-3H3;5-8,15-18H,9-14H2,1-4H3;1-2H3
InChIKeyRLGIFYDAASADLR-UHFFFAOYSA-N
MW1101.34 g/mol
LogP8.46
Rot. Bonds14

About ethane;4-[4-[3-(4-methoxyphenyl)-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyrazin-7-yl]-2-methylbutan-2-yl]-1,4-thiazinane 1,1-dioxide;4-[2-methyl-4-[5-(1-methylpyrazol-4-yl)-3-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyrazin-7-yl]butan-2-yl]-1,4-thiazinane 1,1-dioxide

ethane;4-[4-[3-(4-methoxyphenyl)-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyrazin-7-yl]-2-methylbutan-2-yl]-1,4-thiazinane 1,1-dioxide;4-[2-methyl-4-[5-(1-methylpyrazol-4-yl)-3-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyrazin-7-yl]butan-2-yl]-1,4-thiazinane 1,1-dioxide (PubChem CID 178169951) has the molecular formula C54H67F3N12O6S2 and a molecular weight of 1101.34 g/mol. Its IUPAC name is ethane;4-[4-[3-(4-methoxyphenyl)-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyrazin-7-yl]-2-methylbutan-2-yl]-1,4-thiazinane 1,1-dioxide;4-[2-methyl-4-[5-(1-methylpyrazol-4-yl)-3-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyrazin-7-yl]butan-2-yl]-1,4-thiazinane 1,1-dioxide.

Molecular Properties

Compound Nameethane;4-[4-[3-(4-methoxyphenyl)-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyrazin-7-yl]-2-methylbutan-2-yl]-1,4-thiazinane 1,1-dioxide;4-[2-methyl-4-[5-(1-methylpyrazol-4-yl)-3-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyrazin-7-yl]butan-2-yl]-1,4-thiazinane 1,1-dioxide
PubChem CID178169951
Molecular FormulaC54H67F3N12O6S2
Molecular Weight1101.34 g/mol
Exact Mass1100.47
IUPAC Nameethane;4-[4-[3-(4-methoxyphenyl)-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyrazin-7-yl]-2-methylbutan-2-yl]-1,4-thiazinane 1,1-dioxide;4-[2-methyl-4-[5-(1-methylpyrazol-4-yl)-3-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyrazin-7-yl]butan-2-yl]-1,4-thiazinane 1,1-dioxide
SMILESCC.COc1ccc(-c2cnc3c(CCC(C)(C)N4CCS(=O)(=O)CC4)cn(-c4cnn(C)c4)c3n2)cc1.Cn1cc(-n2cc(CCC(C)(C)N3CCS(=O)(=O)CC3)c3ncc(-c4ccc(OC(F)(F)F)cc4)nc32)cn1
InChIInChI=1S/C26H29F3N6O3S.C26H32N6O3S.C2H6/c1-25(2,34-10-12-39(36,37)13-11-34)9-8-19-16-35(20-14-31-33(3)17-20)24-23(19)30-15-22(32-24)18-4-6-21(7-5-18)38-26(27,28)29;1-26(2,31-11-13-36(33,34)14-12-31)10-9-20-17-32(21-15-28-30(3)18-21)25-24(20)27-16-23(29-25)19-5-7-22(35-4)8-6-19;1-2/h4-7,14-17H,8-13H2,1-3H3;5-8,15-18H,9-14H2,1-4H3;1-2H3
InChIKeyRLGIFYDAASADLR-UHFFFAOYSA-N
XLogP8.46
TPSA190.28 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds14
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001101.34
LogP ≤ 58.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Analyze ethane;4-[4-[3-(4-methoxyphenyl)-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyrazin-7-yl]-2-methylbutan-2-yl]-1,4-thiazinane 1,1-dioxide;4-[2-methyl-4-[5-(1-methylpyrazol-4-yl)-3-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyrazin-7-yl]butan-2-yl]-1,4-thiazinane 1,1-dioxide with MolForge

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Related Compounds

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CID 124199770
US11168090, Example 50
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N-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4,6-bis(pyridin-4-ylamino)pyrimidin-5-yl]ethanesulfonamide
CID 86275504
2-Ethylsulfanyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-7-[4-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidine
CID 155390238
2-Ethylsulfanyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-5-[4-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidine
CID 155390285
2-[2-Ethylsulfonyl-6-[4-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
CID 155390288
2-Ethylsulfonyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-7-[4-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidine
CID 155390293
2-[2-Ethylsulfonyl-6-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
CID 155390303
2-Ethylsulfonyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-7-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrazolo[1,5-a]pyrimidine
CID 155390410
2-[2-Ethylsulfonyl-6-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine
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2-Ethylsulfanyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-5-[4-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidine
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2-[2-Ethylsulfonyl-6-[4-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine
CID 155738734

Frequently Asked Questions

What is the IUPAC name of ethane;4-[4-[3-(4-methoxyphenyl)-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyrazin-7-yl]-2-methylbutan-2-yl]-1,4-thiazinane 1,1-dioxide;4-[2-methyl-4-[5-(1-methylpyrazol-4-yl)-3-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyrazin-7-yl]butan-2-yl]-1,4-thiazinane 1,1-dioxide?
The IUPAC name of ethane;4-[4-[3-(4-methoxyphenyl)-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyrazin-7-yl]-2-methylbutan-2-yl]-1,4-thiazinane 1,1-dioxide;4-[2-methyl-4-[5-(1-methylpyrazol-4-yl)-3-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyrazin-7-yl]butan-2-yl]-1,4-thiazinane 1,1-dioxide (CID 178169951) is ethane;4-[4-[3-(4-methoxyphenyl)-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyrazin-7-yl]-2-methylbutan-2-yl]-1,4-thiazinane 1,1-dioxide;4-[2-methyl-4-[5-(1-methylpyrazol-4-yl)-3-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyrazin-7-yl]butan-2-yl]-1,4-thiazinane 1,1-dioxide.
What is the SMILES notation for ethane;4-[4-[3-(4-methoxyphenyl)-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyrazin-7-yl]-2-methylbutan-2-yl]-1,4-thiazinane 1,1-dioxide;4-[2-methyl-4-[5-(1-methylpyrazol-4-yl)-3-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyrazin-7-yl]butan-2-yl]-1,4-thiazinane 1,1-dioxide?
The canonical SMILES for ethane;4-[4-[3-(4-methoxyphenyl)-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyrazin-7-yl]-2-methylbutan-2-yl]-1,4-thiazinane 1,1-dioxide;4-[2-methyl-4-[5-(1-methylpyrazol-4-yl)-3-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyrazin-7-yl]butan-2-yl]-1,4-thiazinane 1,1-dioxide is CC.COc1ccc(-c2cnc3c(CCC(C)(C)N4CCS(=O)(=O)CC4)cn(-c4cnn(C)c4)c3n2)cc1.Cn1cc(-n2cc(CCC(C)(C)N3CCS(=O)(=O)CC3)c3ncc(-c4ccc(OC(F)(F)F)cc4)nc32)cn1.
What is the InChIKey of ethane;4-[4-[3-(4-methoxyphenyl)-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyrazin-7-yl]-2-methylbutan-2-yl]-1,4-thiazinane 1,1-dioxide;4-[2-methyl-4-[5-(1-methylpyrazol-4-yl)-3-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyrazin-7-yl]butan-2-yl]-1,4-thiazinane 1,1-dioxide?
The InChIKey is RLGIFYDAASADLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N6O3S.C26H32N6O3S.C2H6/c1-25(2,34-10-12-39(36,37)13-11-34)9-8-19-16-35(20-14-31-33(3)17-20)24-23(19)30-15-22(32-24)18-4-6-21(7-5-18)38-26(27,28)29;1-26(2,31-11-13-36(33,34)14-12-31)10-9-20-17-32(21-15-28-30(3)18-21)25-24(20)27-16-23(29-25)19-5-7-22(35-4)8-6-19;1-2/h4-7,14-17H,8-13H2,1-3H3;5-8,15-18H,9-14H2,1-4H3;1-2H3.
What are the key properties of ethane;4-[4-[3-(4-methoxyphenyl)-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyrazin-7-yl]-2-methylbutan-2-yl]-1,4-thiazinane 1,1-dioxide;4-[2-methyl-4-[5-(1-methylpyrazol-4-yl)-3-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyrazin-7-yl]butan-2-yl]-1,4-thiazinane 1,1-dioxide?
ethane;4-[4-[3-(4-methoxyphenyl)-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyrazin-7-yl]-2-methylbutan-2-yl]-1,4-thiazinane 1,1-dioxide;4-[2-methyl-4-[5-(1-methylpyrazol-4-yl)-3-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyrazin-7-yl]butan-2-yl]-1,4-thiazinane 1,1-dioxide has a molecular weight of 1101.34 g/mol, XLogP of 8.46, 14 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[4-[3-(4-methoxyphenyl)-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyrazin-7-yl]-2-methylbutan-2-yl]-1,4-thiazinane 1,1-dioxide;4-[2-methyl-4-[5-(1-methylpyrazol-4-yl)-3-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyrazin-7-yl]butan-2-yl]-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 178169951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).