4-[3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylbutyl]-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-N-methylaniline;ethane;4-[2-methyl-4-[1-(1-methylpyrazol-4-yl)-6-[6-(trifluoromethoxy)-3-pyridinyl]pyrrolo[2,3-b]pyridin-3-yl]butan-2-yl]-1,4-thiazinane 1,1-dioxide;molecular hydrogen

C57H71F3N10O5S2 — CID 178169384

About 4-[3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylbutyl]-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-N-methylaniline;ethane;4-[2-methyl-4-[1-(1-methylpyrazol-4-yl)-6-[6-(trifluoromethoxy)-3-pyridinyl]pyrrolo[2,3-b]pyridin-3-yl]butan-2-yl]-1,4-thiazinane 1,1-dioxide;molecular hydrogen

4-[3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylbutyl]-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-N-methylaniline;ethane;4-[2-methyl-4-[1-(1-methylpyrazol-4-yl)-6-[6-(trifluoromethoxy)-3-pyridinyl]pyrrolo[2,3-b]pyridin-3-yl]butan-2-yl]-1,4-thiazinane 1,1-dioxide;molecular hydrogen (PubChem CID 178169384) has the molecular formula C57H71F3N10O5S2 and a molecular weight of 1097.39 g/mol. Its IUPAC name is 4-[3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylbutyl]-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-N-methylaniline;ethane;4-[2-methyl-4-[1-(1-methylpyrazol-4-yl)-6-[6-(trifluoromethoxy)-3-pyridinyl]pyrrolo[2,3-b]pyridin-3-yl]butan-2-yl]-1,4-thiazinane 1,1-dioxide;molecular hydrogen.

Molecular Properties

• Compound Name: 4-[3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylbutyl]-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-N-methylaniline;ethane;4-[2-methyl-4-[1-(1-methylpyrazol-4-yl)-6-[6-(trifluoromethoxy)-3-pyridinyl]pyrrolo[2,3-b]pyridin-3-yl]butan-2-yl]-1,4-thiazinane 1,1-dioxide;molecular hydrogen
• PubChem CID: 178169384
• Molecular Formula: C57H71F3N10O5S2
• Molecular Weight: 1097.39 g/mol
• Exact Mass: 1096.50
• IUPAC Name: 4-[3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylbutyl]-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-N-methylaniline;ethane;4-[2-methyl-4-[1-(1-methylpyrazol-4-yl)-6-[6-(trifluoromethoxy)-3-pyridinyl]pyrrolo[2,3-b]pyridin-3-yl]butan-2-yl]-1,4-thiazinane 1,1-dioxide;molecular hydrogen
• SMILES: CC.CNc1ccc(-c2ccc3c(CCC(C)(C)N4CCS(=O)(=O)CC4)cn(-c4ccccc4)c3n2)cc1.Cn1cc(-n2cc(CCC(C)(C)N3CCS(=O)(=O)CC3)c3ccc(-c4ccc(OC(F)(F)F)nc4)nc32)cn1.[H][H]
• InChI: InChI=1S/C29H34N4O2S.C26H29F3N6O3S.C2H6.H2/c1-29(2,32-17-19-36(34,35)20-18-32)16-15-23-21-33(25-7-5-4-6-8-25)28-26(23)13-14-27(31-28)22-9-11-24(30-3)12-10-22;1-25(2,34-10-12-39(36,37)13-11-34)9-8-19-16-35(20-15-31-33(3)17-20)24-21(19)5-6-22(32-24)18-4-7-23(30-14-18)38-26(27,28)29;1-2;/h4-14,21,30H,15-20H2,1-3H3;4-7,14-17H,8-13H2,1-3H3;1-2H3;1H
• InChIKey: WBFTYWXVIXIUIZ-UHFFFAOYSA-N
• XLogP: 10.61
• TPSA: 162.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1097.39
LogP ≤ 5	10.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylbutyl]-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-N-methylaniline;ethane;4-[2-methyl-4-[1-(1-methylpyrazol-4-yl)-6-[6-(trifluoromethoxy)-3-pyridinyl]pyrrolo[2,3-b]pyridin-3-yl]butan-2-yl]-1,4-thiazinane 1,1-dioxide;molecular hydrogen?

The IUPAC name of 4-[3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylbutyl]-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-N-methylaniline;ethane;4-[2-methyl-4-[1-(1-methylpyrazol-4-yl)-6-[6-(trifluoromethoxy)-3-pyridinyl]pyrrolo[2,3-b]pyridin-3-yl]butan-2-yl]-1,4-thiazinane 1,1-dioxide;molecular hydrogen (CID 178169384) is 4-[3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylbutyl]-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-N-methylaniline;ethane;4-[2-methyl-4-[1-(1-methylpyrazol-4-yl)-6-[6-(trifluoromethoxy)-3-pyridinyl]pyrrolo[2,3-b]pyridin-3-yl]butan-2-yl]-1,4-thiazinane 1,1-dioxide;molecular hydrogen.

What is the SMILES notation for 4-[3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylbutyl]-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-N-methylaniline;ethane;4-[2-methyl-4-[1-(1-methylpyrazol-4-yl)-6-[6-(trifluoromethoxy)-3-pyridinyl]pyrrolo[2,3-b]pyridin-3-yl]butan-2-yl]-1,4-thiazinane 1,1-dioxide;molecular hydrogen?

The canonical SMILES for 4-[3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylbutyl]-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-N-methylaniline;ethane;4-[2-methyl-4-[1-(1-methylpyrazol-4-yl)-6-[6-(trifluoromethoxy)-3-pyridinyl]pyrrolo[2,3-b]pyridin-3-yl]butan-2-yl]-1,4-thiazinane 1,1-dioxide;molecular hydrogen is CC.CNc1ccc(-c2ccc3c(CCC(C)(C)N4CCS(=O)(=O)CC4)cn(-c4ccccc4)c3n2)cc1.Cn1cc(-n2cc(CCC(C)(C)N3CCS(=O)(=O)CC3)c3ccc(-c4ccc(OC(F)(F)F)nc4)nc32)cn1.[H][H].

What is the InChIKey of 4-[3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylbutyl]-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-N-methylaniline;ethane;4-[2-methyl-4-[1-(1-methylpyrazol-4-yl)-6-[6-(trifluoromethoxy)-3-pyridinyl]pyrrolo[2,3-b]pyridin-3-yl]butan-2-yl]-1,4-thiazinane 1,1-dioxide;molecular hydrogen?

The InChIKey is WBFTYWXVIXIUIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O2S.C26H29F3N6O3S.C2H6.H2/c1-29(2,32-17-19-36(34,35)20-18-32)16-15-23-21-33(25-7-5-4-6-8-25)28-26(23)13-14-27(31-28)22-9-11-24(30-3)12-10-22;1-25(2,34-10-12-39(36,37)13-11-34)9-8-19-16-35(20-15-31-33(3)17-20)24-21(19)5-6-22(32-24)18-4-7-23(30-14-18)38-26(27,28)29;1-2;/h4-14,21,30H,15-20H2,1-3H3;4-7,14-17H,8-13H2,1-3H3;1-2H3;1H.

What are the key properties of 4-[3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylbutyl]-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-N-methylaniline;ethane;4-[2-methyl-4-[1-(1-methylpyrazol-4-yl)-6-[6-(trifluoromethoxy)-3-pyridinyl]pyrrolo[2,3-b]pyridin-3-yl]butan-2-yl]-1,4-thiazinane 1,1-dioxide;molecular hydrogen?

4-[3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylbutyl]-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-N-methylaniline;ethane;4-[2-methyl-4-[1-(1-methylpyrazol-4-yl)-6-[6-(trifluoromethoxy)-3-pyridinyl]pyrrolo[2,3-b]pyridin-3-yl]butan-2-yl]-1,4-thiazinane 1,1-dioxide;molecular hydrogen has a molecular weight of 1097.39 g/mol, XLogP of 10.61, 14 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylbutyl]-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-N-methylaniline;ethane;4-[2-methyl-4-[1-(1-methylpyrazol-4-yl)-6-[6-(trifluoromethoxy)-3-pyridinyl]pyrrolo[2,3-b]pyridin-3-yl]butan-2-yl]-1,4-thiazinane 1,1-dioxide;molecular hydrogen is sourced from PubChem (CID 178169384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).