N-[(2S)-1,1-dicyclopropyl-3-[4-[1-[2-[2-[2-[2-[[(4R,7S)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,5-dimethylpyrazol-4-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide

C49H66F3N9O9 — CID 167222155

About N-[(2S)-1,1-dicyclopropyl-3-[4-[1-[2-[2-[2-[2-[[(4R,7S)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,5-dimethylpyrazol-4-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide

N-[(2S)-1,1-dicyclopropyl-3-[4-[1-[2-[2-[2-[2-[[(4R,7S)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,5-dimethylpyrazol-4-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide (PubChem CID 167222155) has the molecular formula C49H66F3N9O9 and a molecular weight of 982.11 g/mol. Its IUPAC name is N-[(2S)-1,1-dicyclopropyl-3-[4-[1-[2-[2-[2-[2-[[(4R,7S)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,5-dimethylpyrazol-4-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1,1-dicyclopropyl-3-[4-[1-[2-[2-[2-[2-[[(4R,7S)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,5-dimethylpyrazol-4-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide
• PubChem CID: 167222155
• Molecular Formula: C49H66F3N9O9
• Molecular Weight: 982.11 g/mol
• Exact Mass: 981.49
• IUPAC Name: N-[(2S)-1,1-dicyclopropyl-3-[4-[1-[2-[2-[2-[2-[[(4R,7S)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,5-dimethylpyrazol-4-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide
• SMILES: Cc1nn(CCOCCOCCOCCOC[C@H]2OC[C@H](Nc3cncc(C(F)(F)F)n3)C3OC(C)(C)OC32)c(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2C(C)C)C(C2CC2)C2CC2)cc1
• InChI: InChI=1S/C49H66F3N9O9/c1-29(2)61-37(15-16-54-61)46(62)58-43(42(33-7-8-33)34-9-10-34)47(63)55-35-13-11-32(12-14-35)41-30(3)59-60(31(41)4)17-18-64-19-20-65-21-22-66-23-24-67-28-38-45-44(69-48(5,6)70-45)36(27-68-38)56-40-26-53-25-39(57-40)49(50,51)52/h11-16,25-26,29,33-34,36,38,42-45H,7-10,17-24,27-28H2,1-6H3,(H,55,63)(H,56,57)(H,58,62)/t36-,38+,43-,44?,45?/m0/s1
• InChIKey: IAHDZGFVWAKBMX-NMJHTMNNSA-N
• XLogP: 6.39
• TPSA: 196.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 25
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	982.11
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1,1-dicyclopropyl-3-[4-[1-[2-[2-[2-[2-[[(4R,7S)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,5-dimethylpyrazol-4-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide?

The IUPAC name of N-[(2S)-1,1-dicyclopropyl-3-[4-[1-[2-[2-[2-[2-[[(4R,7S)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,5-dimethylpyrazol-4-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide (CID 167222155) is N-[(2S)-1,1-dicyclopropyl-3-[4-[1-[2-[2-[2-[2-[[(4R,7S)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,5-dimethylpyrazol-4-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide.

What is the SMILES notation for N-[(2S)-1,1-dicyclopropyl-3-[4-[1-[2-[2-[2-[2-[[(4R,7S)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,5-dimethylpyrazol-4-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide?

The canonical SMILES for N-[(2S)-1,1-dicyclopropyl-3-[4-[1-[2-[2-[2-[2-[[(4R,7S)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,5-dimethylpyrazol-4-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide is Cc1nn(CCOCCOCCOCCOC[C@H]2OC[C@H](Nc3cncc(C(F)(F)F)n3)C3OC(C)(C)OC32)c(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2C(C)C)C(C2CC2)C2CC2)cc1.

What is the InChIKey of N-[(2S)-1,1-dicyclopropyl-3-[4-[1-[2-[2-[2-[2-[[(4R,7S)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,5-dimethylpyrazol-4-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide?

The InChIKey is IAHDZGFVWAKBMX-NMJHTMNNSA-N. The full InChI is InChI=1S/C49H66F3N9O9/c1-29(2)61-37(15-16-54-61)46(62)58-43(42(33-7-8-33)34-9-10-34)47(63)55-35-13-11-32(12-14-35)41-30(3)59-60(31(41)4)17-18-64-19-20-65-21-22-66-23-24-67-28-38-45-44(69-48(5,6)70-45)36(27-68-38)56-40-26-53-25-39(57-40)49(50,51)52/h11-16,25-26,29,33-34,36,38,42-45H,7-10,17-24,27-28H2,1-6H3,(H,55,63)(H,56,57)(H,58,62)/t36-,38+,43-,44?,45?/m0/s1.

What are the key properties of N-[(2S)-1,1-dicyclopropyl-3-[4-[1-[2-[2-[2-[2-[[(4R,7S)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,5-dimethylpyrazol-4-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide?

N-[(2S)-1,1-dicyclopropyl-3-[4-[1-[2-[2-[2-[2-[[(4R,7S)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,5-dimethylpyrazol-4-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide has a molecular weight of 982.11 g/mol, XLogP of 6.39, 25 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1,1-dicyclopropyl-3-[4-[1-[2-[2-[2-[2-[[(4R,7S)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,5-dimethylpyrazol-4-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide is sourced from PubChem (CID 167222155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).