3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methylpentanimidoyl]-6-(4-methoxyphenyl)-N-(1-methylpyrazol-4-yl)pyridin-2-amine;ethane;4-[4-[6-[2-fluoro-4-(trifluoromethoxy)phenyl]-1-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-2-methylbutan-2-yl]-1,4-thiazinane 1,1-dioxide

C55H69F4N11O6S2 — CID 178169440

About 3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methylpentanimidoyl]-6-(4-methoxyphenyl)-N-(1-methylpyrazol-4-yl)pyridin-2-amine;ethane;4-[4-[6-[2-fluoro-4-(trifluoromethoxy)phenyl]-1-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-2-methylbutan-2-yl]-1,4-thiazinane 1,1-dioxide

3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methylpentanimidoyl]-6-(4-methoxyphenyl)-N-(1-methylpyrazol-4-yl)pyridin-2-amine;ethane;4-[4-[6-[2-fluoro-4-(trifluoromethoxy)phenyl]-1-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-2-methylbutan-2-yl]-1,4-thiazinane 1,1-dioxide (PubChem CID 178169440) has the molecular formula C55H69F4N11O6S2 and a molecular weight of 1120.35 g/mol. Its IUPAC name is 3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methylpentanimidoyl]-6-(4-methoxyphenyl)-N-(1-methylpyrazol-4-yl)pyridin-2-amine;ethane;4-[4-[6-[2-fluoro-4-(trifluoromethoxy)phenyl]-1-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-2-methylbutan-2-yl]-1,4-thiazinane 1,1-dioxide.

Molecular Properties

• Compound Name: 3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methylpentanimidoyl]-6-(4-methoxyphenyl)-N-(1-methylpyrazol-4-yl)pyridin-2-amine;ethane;4-[4-[6-[2-fluoro-4-(trifluoromethoxy)phenyl]-1-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-2-methylbutan-2-yl]-1,4-thiazinane 1,1-dioxide
• PubChem CID: 178169440
• Molecular Formula: C55H69F4N11O6S2
• Molecular Weight: 1120.35 g/mol
• Exact Mass: 1119.48
• IUPAC Name: 3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methylpentanimidoyl]-6-(4-methoxyphenyl)-N-(1-methylpyrazol-4-yl)pyridin-2-amine;ethane;4-[4-[6-[2-fluoro-4-(trifluoromethoxy)phenyl]-1-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-2-methylbutan-2-yl]-1,4-thiazinane 1,1-dioxide
• SMILES: CC.Cn1cc(-n2cc(CCC(C)(C)N3CCS(=O)(=O)CC3)c3ccc(-c4ccc(OC(F)(F)F)cc4F)nc32)cn1.[H]/N=C(\CCC(C)(C)N1CCS(=O)(=O)CC1)c1ccc(-c2ccc(OC)cc2)nc1Nc1cnn(C)c1
• InChI: InChI=1S/C27H29F4N5O3S.C26H34N6O3S.C2H6/c1-26(2,35-10-12-40(37,38)13-11-35)9-8-18-16-36(19-15-32-34(3)17-19)25-21(18)6-7-24(33-25)22-5-4-20(14-23(22)28)39-27(29,30)31;1-26(2,32-13-15-36(33,34)16-14-32)12-11-23(27)22-9-10-24(19-5-7-21(35-4)8-6-19)30-25(22)29-20-17-28-31(3)18-20;1-2/h4-7,14-17H,8-13H2,1-3H3;5-10,17-18,27H,11-16H2,1-4H3,(H,29,30);1-2H3/b;27-23+
• InChIKey: OZRSNISCCFWBLQ-YOEGBIMYSA-N
• XLogP: 9.82
• TPSA: 195.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1120.35
LogP ≤ 5	9.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methylpentanimidoyl]-6-(4-methoxyphenyl)-N-(1-methylpyrazol-4-yl)pyridin-2-amine;ethane;4-[4-[6-[2-fluoro-4-(trifluoromethoxy)phenyl]-1-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-2-methylbutan-2-yl]-1,4-thiazinane 1,1-dioxide?

The IUPAC name of 3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methylpentanimidoyl]-6-(4-methoxyphenyl)-N-(1-methylpyrazol-4-yl)pyridin-2-amine;ethane;4-[4-[6-[2-fluoro-4-(trifluoromethoxy)phenyl]-1-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-2-methylbutan-2-yl]-1,4-thiazinane 1,1-dioxide (CID 178169440) is 3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methylpentanimidoyl]-6-(4-methoxyphenyl)-N-(1-methylpyrazol-4-yl)pyridin-2-amine;ethane;4-[4-[6-[2-fluoro-4-(trifluoromethoxy)phenyl]-1-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-2-methylbutan-2-yl]-1,4-thiazinane 1,1-dioxide.

What is the SMILES notation for 3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methylpentanimidoyl]-6-(4-methoxyphenyl)-N-(1-methylpyrazol-4-yl)pyridin-2-amine;ethane;4-[4-[6-[2-fluoro-4-(trifluoromethoxy)phenyl]-1-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-2-methylbutan-2-yl]-1,4-thiazinane 1,1-dioxide?

The canonical SMILES for 3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methylpentanimidoyl]-6-(4-methoxyphenyl)-N-(1-methylpyrazol-4-yl)pyridin-2-amine;ethane;4-[4-[6-[2-fluoro-4-(trifluoromethoxy)phenyl]-1-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-2-methylbutan-2-yl]-1,4-thiazinane 1,1-dioxide is CC.Cn1cc(-n2cc(CCC(C)(C)N3CCS(=O)(=O)CC3)c3ccc(-c4ccc(OC(F)(F)F)cc4F)nc32)cn1.[H]/N=C(\CCC(C)(C)N1CCS(=O)(=O)CC1)c1ccc(-c2ccc(OC)cc2)nc1Nc1cnn(C)c1.

What is the InChIKey of 3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methylpentanimidoyl]-6-(4-methoxyphenyl)-N-(1-methylpyrazol-4-yl)pyridin-2-amine;ethane;4-[4-[6-[2-fluoro-4-(trifluoromethoxy)phenyl]-1-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-2-methylbutan-2-yl]-1,4-thiazinane 1,1-dioxide?

The InChIKey is OZRSNISCCFWBLQ-YOEGBIMYSA-N. The full InChI is InChI=1S/C27H29F4N5O3S.C26H34N6O3S.C2H6/c1-26(2,35-10-12-40(37,38)13-11-35)9-8-18-16-36(19-15-32-34(3)17-19)25-21(18)6-7-24(33-25)22-5-4-20(14-23(22)28)39-27(29,30)31;1-26(2,32-13-15-36(33,34)16-14-32)12-11-23(27)22-9-10-24(19-5-7-21(35-4)8-6-19)30-25(22)29-20-17-28-31(3)18-20;1-2/h4-7,14-17H,8-13H2,1-3H3;5-10,17-18,27H,11-16H2,1-4H3,(H,29,30);1-2H3/b;27-23+;.

What are the key properties of 3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methylpentanimidoyl]-6-(4-methoxyphenyl)-N-(1-methylpyrazol-4-yl)pyridin-2-amine;ethane;4-[4-[6-[2-fluoro-4-(trifluoromethoxy)phenyl]-1-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-2-methylbutan-2-yl]-1,4-thiazinane 1,1-dioxide?

3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methylpentanimidoyl]-6-(4-methoxyphenyl)-N-(1-methylpyrazol-4-yl)pyridin-2-amine;ethane;4-[4-[6-[2-fluoro-4-(trifluoromethoxy)phenyl]-1-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-2-methylbutan-2-yl]-1,4-thiazinane 1,1-dioxide has a molecular weight of 1120.35 g/mol, XLogP of 9.82, 16 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methylpentanimidoyl]-6-(4-methoxyphenyl)-N-(1-methylpyrazol-4-yl)pyridin-2-amine;ethane;4-[4-[6-[2-fluoro-4-(trifluoromethoxy)phenyl]-1-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-2-methylbutan-2-yl]-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 178169440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).