(4aS,9aR)-N-[4-[chloro(difluoro)methoxy]phenyl]-2,2-dioxo-9-propan-2-yl-8-(1H-pyrazol-5-yl)-3,4,4a,9a-tetrahydro-1H-thiopyrano[3,4-b]indole-6-carboxamide;N-[4-[chloro(difluoro)methoxy]phenyl]-2,2-dioxo-9-propan-2-yl-8-(1H-pyrazol-5-yl)-3,4,4a,9a-tetrahydro-1H-thiopyrano[3,4-b]indole-6-carboxamide

C50H50Cl2F4N8O8S2 — CID 167543628

About (4aS,9aR)-N-[4-[chloro(difluoro)methoxy]phenyl]-2,2-dioxo-9-propan-2-yl-8-(1H-pyrazol-5-yl)-3,4,4a,9a-tetrahydro-1H-thiopyrano[3,4-b]indole-6-carboxamide;N-[4-[chloro(difluoro)methoxy]phenyl]-2,2-dioxo-9-propan-2-yl-8-(1H-pyrazol-5-yl)-3,4,4a,9a-tetrahydro-1H-thiopyrano[3,4-b]indole-6-carboxamide

(4aS,9aR)-N-[4-[chloro(difluoro)methoxy]phenyl]-2,2-dioxo-9-propan-2-yl-8-(1H-pyrazol-5-yl)-3,4,4a,9a-tetrahydro-1H-thiopyrano[3,4-b]indole-6-carboxamide;N-[4-[chloro(difluoro)methoxy]phenyl]-2,2-dioxo-9-propan-2-yl-8-(1H-pyrazol-5-yl)-3,4,4a,9a-tetrahydro-1H-thiopyrano[3,4-b]indole-6-carboxamide (PubChem CID 167543628) has the molecular formula C50H50Cl2F4N8O8S2 and a molecular weight of 1102.03 g/mol. Its IUPAC name is (4aS,9aR)-N-[4-[chloro(difluoro)methoxy]phenyl]-2,2-dioxo-9-propan-2-yl-8-(1H-pyrazol-5-yl)-3,4,4a,9a-tetrahydro-1H-thiopyrano[3,4-b]indole-6-carboxamide;N-[4-[chloro(difluoro)methoxy]phenyl]-2,2-dioxo-9-propan-2-yl-8-(1H-pyrazol-5-yl)-3,4,4a,9a-tetrahydro-1H-thiopyrano[3,4-b]indole-6-carboxamide.

Molecular Properties

• Compound Name: (4aS,9aR)-N-[4-[chloro(difluoro)methoxy]phenyl]-2,2-dioxo-9-propan-2-yl-8-(1H-pyrazol-5-yl)-3,4,4a,9a-tetrahydro-1H-thiopyrano[3,4-b]indole-6-carboxamide;N-[4-[chloro(difluoro)methoxy]phenyl]-2,2-dioxo-9-propan-2-yl-8-(1H-pyrazol-5-yl)-3,4,4a,9a-tetrahydro-1H-thiopyrano[3,4-b]indole-6-carboxamide
• PubChem CID: 167543628
• Molecular Formula: C50H50Cl2F4N8O8S2
• Molecular Weight: 1102.03 g/mol
• Exact Mass: 1100.25
• IUPAC Name: (4aS,9aR)-N-[4-[chloro(difluoro)methoxy]phenyl]-2,2-dioxo-9-propan-2-yl-8-(1H-pyrazol-5-yl)-3,4,4a,9a-tetrahydro-1H-thiopyrano[3,4-b]indole-6-carboxamide;N-[4-[chloro(difluoro)methoxy]phenyl]-2,2-dioxo-9-propan-2-yl-8-(1H-pyrazol-5-yl)-3,4,4a,9a-tetrahydro-1H-thiopyrano[3,4-b]indole-6-carboxamide
• SMILES: CC(C)N1c2c(-c3ccn[nH]3)cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc2C2CCS(=O)(=O)CC21.CC(C)N1c2c(-c3ccn[nH]3)cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc2[C@@H]2CCS(=O)(=O)C[C@@H]21
• InChI: InChI=1S/2C25H25ClF2N4O4S/c2*1-14(2)32-22-13-37(34,35)10-8-18(22)19-11-15(12-20(23(19)32)21-7-9-29-31-21)24(33)30-16-3-5-17(6-4-16)36-25(26,27)28/h2*3-7,9,11-12,14,18,22H,8,10,13H2,1-2H3,(H,29,31)(H,30,33)/t18-,22-;/m0./s1
• InChIKey: BMZUYHNPYCZGAZ-COBSGTNCSA-N
• XLogP: 9.99
• TPSA: 208.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1102.03
LogP ≤ 5	9.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4aS,9aR)-N-[4-[chloro(difluoro)methoxy]phenyl]-2,2-dioxo-9-propan-2-yl-8-(1H-pyrazol-5-yl)-3,4,4a,9a-tetrahydro-1H-thiopyrano[3,4-b]indole-6-carboxamide;N-[4-[chloro(difluoro)methoxy]phenyl]-2,2-dioxo-9-propan-2-yl-8-(1H-pyrazol-5-yl)-3,4,4a,9a-tetrahydro-1H-thiopyrano[3,4-b]indole-6-carboxamide?

The IUPAC name of (4aS,9aR)-N-[4-[chloro(difluoro)methoxy]phenyl]-2,2-dioxo-9-propan-2-yl-8-(1H-pyrazol-5-yl)-3,4,4a,9a-tetrahydro-1H-thiopyrano[3,4-b]indole-6-carboxamide;N-[4-[chloro(difluoro)methoxy]phenyl]-2,2-dioxo-9-propan-2-yl-8-(1H-pyrazol-5-yl)-3,4,4a,9a-tetrahydro-1H-thiopyrano[3,4-b]indole-6-carboxamide (CID 167543628) is (4aS,9aR)-N-[4-[chloro(difluoro)methoxy]phenyl]-2,2-dioxo-9-propan-2-yl-8-(1H-pyrazol-5-yl)-3,4,4a,9a-tetrahydro-1H-thiopyrano[3,4-b]indole-6-carboxamide;N-[4-[chloro(difluoro)methoxy]phenyl]-2,2-dioxo-9-propan-2-yl-8-(1H-pyrazol-5-yl)-3,4,4a,9a-tetrahydro-1H-thiopyrano[3,4-b]indole-6-carboxamide.

What is the SMILES notation for (4aS,9aR)-N-[4-[chloro(difluoro)methoxy]phenyl]-2,2-dioxo-9-propan-2-yl-8-(1H-pyrazol-5-yl)-3,4,4a,9a-tetrahydro-1H-thiopyrano[3,4-b]indole-6-carboxamide;N-[4-[chloro(difluoro)methoxy]phenyl]-2,2-dioxo-9-propan-2-yl-8-(1H-pyrazol-5-yl)-3,4,4a,9a-tetrahydro-1H-thiopyrano[3,4-b]indole-6-carboxamide?

The canonical SMILES for (4aS,9aR)-N-[4-[chloro(difluoro)methoxy]phenyl]-2,2-dioxo-9-propan-2-yl-8-(1H-pyrazol-5-yl)-3,4,4a,9a-tetrahydro-1H-thiopyrano[3,4-b]indole-6-carboxamide;N-[4-[chloro(difluoro)methoxy]phenyl]-2,2-dioxo-9-propan-2-yl-8-(1H-pyrazol-5-yl)-3,4,4a,9a-tetrahydro-1H-thiopyrano[3,4-b]indole-6-carboxamide is CC(C)N1c2c(-c3ccn[nH]3)cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc2C2CCS(=O)(=O)CC21.CC(C)N1c2c(-c3ccn[nH]3)cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc2[C@@H]2CCS(=O)(=O)C[C@@H]21.

What is the InChIKey of (4aS,9aR)-N-[4-[chloro(difluoro)methoxy]phenyl]-2,2-dioxo-9-propan-2-yl-8-(1H-pyrazol-5-yl)-3,4,4a,9a-tetrahydro-1H-thiopyrano[3,4-b]indole-6-carboxamide;N-[4-[chloro(difluoro)methoxy]phenyl]-2,2-dioxo-9-propan-2-yl-8-(1H-pyrazol-5-yl)-3,4,4a,9a-tetrahydro-1H-thiopyrano[3,4-b]indole-6-carboxamide?

The InChIKey is BMZUYHNPYCZGAZ-COBSGTNCSA-N. The full InChI is InChI=1S/2C25H25ClF2N4O4S/c2*1-14(2)32-22-13-37(34,35)10-8-18(22)19-11-15(12-20(23(19)32)21-7-9-29-31-21)24(33)30-16-3-5-17(6-4-16)36-25(26,27)28/h2*3-7,9,11-12,14,18,22H,8,10,13H2,1-2H3,(H,29,31)(H,30,33)/t18-,22-;/m0./s1.

What are the key properties of (4aS,9aR)-N-[4-[chloro(difluoro)methoxy]phenyl]-2,2-dioxo-9-propan-2-yl-8-(1H-pyrazol-5-yl)-3,4,4a,9a-tetrahydro-1H-thiopyrano[3,4-b]indole-6-carboxamide;N-[4-[chloro(difluoro)methoxy]phenyl]-2,2-dioxo-9-propan-2-yl-8-(1H-pyrazol-5-yl)-3,4,4a,9a-tetrahydro-1H-thiopyrano[3,4-b]indole-6-carboxamide?

(4aS,9aR)-N-[4-[chloro(difluoro)methoxy]phenyl]-2,2-dioxo-9-propan-2-yl-8-(1H-pyrazol-5-yl)-3,4,4a,9a-tetrahydro-1H-thiopyrano[3,4-b]indole-6-carboxamide;N-[4-[chloro(difluoro)methoxy]phenyl]-2,2-dioxo-9-propan-2-yl-8-(1H-pyrazol-5-yl)-3,4,4a,9a-tetrahydro-1H-thiopyrano[3,4-b]indole-6-carboxamide has a molecular weight of 1102.03 g/mol, XLogP of 9.99, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,9aR)-N-[4-[chloro(difluoro)methoxy]phenyl]-2,2-dioxo-9-propan-2-yl-8-(1H-pyrazol-5-yl)-3,4,4a,9a-tetrahydro-1H-thiopyrano[3,4-b]indole-6-carboxamide;N-[4-[chloro(difluoro)methoxy]phenyl]-2,2-dioxo-9-propan-2-yl-8-(1H-pyrazol-5-yl)-3,4,4a,9a-tetrahydro-1H-thiopyrano[3,4-b]indole-6-carboxamide is sourced from PubChem (CID 167543628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).