(5aR)-1-[3-[2-[(3R)-1-[[3-carbamoyl-1-[4-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-2-pyridinyl]-4,5,6,7-tetrahydroindazol-5-yl]methyl]-3-hydroxy-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5,5-difluoro-5a-methyl-4a,6-dihydro-4H-cyclopropa[f]indazole-3-carboxamide

C43H41F2N9O6 — CID 163497151

About (5aR)-1-[3-[2-[(3R)-1-[[3-carbamoyl-1-[4-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-2-pyridinyl]-4,5,6,7-tetrahydroindazol-5-yl]methyl]-3-hydroxy-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5,5-difluoro-5a-methyl-4a,6-dihydro-4H-cyclopropa[f]indazole-3-carboxamide

(5aR)-1-[3-[2-[(3R)-1-[[3-carbamoyl-1-[4-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-2-pyridinyl]-4,5,6,7-tetrahydroindazol-5-yl]methyl]-3-hydroxy-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5,5-difluoro-5a-methyl-4a,6-dihydro-4H-cyclopropa[f]indazole-3-carboxamide (PubChem CID 163497151) has the molecular formula C43H41F2N9O6 and a molecular weight of 817.85 g/mol. Its IUPAC name is (5aR)-1-[3-[2-[(3R)-1-[[3-carbamoyl-1-[4-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-2-pyridinyl]-4,5,6,7-tetrahydroindazol-5-yl]methyl]-3-hydroxy-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5,5-difluoro-5a-methyl-4a,6-dihydro-4H-cyclopropa[f]indazole-3-carboxamide.

Molecular Properties

• Compound Name: (5aR)-1-[3-[2-[(3R)-1-[[3-carbamoyl-1-[4-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-2-pyridinyl]-4,5,6,7-tetrahydroindazol-5-yl]methyl]-3-hydroxy-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5,5-difluoro-5a-methyl-4a,6-dihydro-4H-cyclopropa[f]indazole-3-carboxamide
• PubChem CID: 163497151
• Molecular Formula: C43H41F2N9O6
• Molecular Weight: 817.85 g/mol
• Exact Mass: 817.31
• IUPAC Name: (5aR)-1-[3-[2-[(3R)-1-[[3-carbamoyl-1-[4-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-2-pyridinyl]-4,5,6,7-tetrahydroindazol-5-yl]methyl]-3-hydroxy-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5,5-difluoro-5a-methyl-4a,6-dihydro-4H-cyclopropa[f]indazole-3-carboxamide
• SMILES: CN1CC[C@@](O)(C#Cc2ccnc(-n3nc(C(N)=O)c4c3CCC(CN3CC[C@@](O)(C#Cc5cccc(-n6nc(C(N)=O)c7c6C[C@]6(C)C(C7)C6(F)F)c5)C3=O)C4)c2)C1=O
• InChI: InChI=1S/C43H41F2N9O6/c1-40-22-31-29(21-32(40)43(40,44)45)35(37(47)56)49-53(31)27-5-3-4-24(18-27)8-12-42(60)14-17-52(39(42)58)23-26-6-7-30-28(19-26)34(36(46)55)50-54(30)33-20-25(10-15-48-33)9-11-41(59)13-16-51(2)38(41)57/h3-5,10,15,18,20,26,32,59-60H,6-7,13-14,16-17,19,21-23H2,1-2H3,(H2,46,55)(H2,47,56)/t26?,32?,40-,41+,42+/m1/s1
• InChIKey: CRRQHFPZALYQEG-YIGZYIPOSA-N
• XLogP: 1.09
• TPSA: 215.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	817.85
LogP ≤ 5	1.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5aR)-1-[3-[2-[(3R)-1-[[3-carbamoyl-1-[4-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-2-pyridinyl]-4,5,6,7-tetrahydroindazol-5-yl]methyl]-3-hydroxy-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5,5-difluoro-5a-methyl-4a,6-dihydro-4H-cyclopropa[f]indazole-3-carboxamide?

The IUPAC name of (5aR)-1-[3-[2-[(3R)-1-[[3-carbamoyl-1-[4-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-2-pyridinyl]-4,5,6,7-tetrahydroindazol-5-yl]methyl]-3-hydroxy-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5,5-difluoro-5a-methyl-4a,6-dihydro-4H-cyclopropa[f]indazole-3-carboxamide (CID 163497151) is (5aR)-1-[3-[2-[(3R)-1-[[3-carbamoyl-1-[4-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-2-pyridinyl]-4,5,6,7-tetrahydroindazol-5-yl]methyl]-3-hydroxy-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5,5-difluoro-5a-methyl-4a,6-dihydro-4H-cyclopropa[f]indazole-3-carboxamide.

What is the SMILES notation for (5aR)-1-[3-[2-[(3R)-1-[[3-carbamoyl-1-[4-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-2-pyridinyl]-4,5,6,7-tetrahydroindazol-5-yl]methyl]-3-hydroxy-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5,5-difluoro-5a-methyl-4a,6-dihydro-4H-cyclopropa[f]indazole-3-carboxamide?

The canonical SMILES for (5aR)-1-[3-[2-[(3R)-1-[[3-carbamoyl-1-[4-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-2-pyridinyl]-4,5,6,7-tetrahydroindazol-5-yl]methyl]-3-hydroxy-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5,5-difluoro-5a-methyl-4a,6-dihydro-4H-cyclopropa[f]indazole-3-carboxamide is CN1CC[C@@](O)(C#Cc2ccnc(-n3nc(C(N)=O)c4c3CCC(CN3CC[C@@](O)(C#Cc5cccc(-n6nc(C(N)=O)c7c6C[C@]6(C)C(C7)C6(F)F)c5)C3=O)C4)c2)C1=O.

What is the InChIKey of (5aR)-1-[3-[2-[(3R)-1-[[3-carbamoyl-1-[4-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-2-pyridinyl]-4,5,6,7-tetrahydroindazol-5-yl]methyl]-3-hydroxy-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5,5-difluoro-5a-methyl-4a,6-dihydro-4H-cyclopropa[f]indazole-3-carboxamide?

The InChIKey is CRRQHFPZALYQEG-YIGZYIPOSA-N. The full InChI is InChI=1S/C43H41F2N9O6/c1-40-22-31-29(21-32(40)43(40,44)45)35(37(47)56)49-53(31)27-5-3-4-24(18-27)8-12-42(60)14-17-52(39(42)58)23-26-6-7-30-28(19-26)34(36(46)55)50-54(30)33-20-25(10-15-48-33)9-11-41(59)13-16-51(2)38(41)57/h3-5,10,15,18,20,26,32,59-60H,6-7,13-14,16-17,19,21-23H2,1-2H3,(H2,46,55)(H2,47,56)/t26?,32?,40-,41+,42+/m1/s1.

What are the key properties of (5aR)-1-[3-[2-[(3R)-1-[[3-carbamoyl-1-[4-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-2-pyridinyl]-4,5,6,7-tetrahydroindazol-5-yl]methyl]-3-hydroxy-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5,5-difluoro-5a-methyl-4a,6-dihydro-4H-cyclopropa[f]indazole-3-carboxamide?

(5aR)-1-[3-[2-[(3R)-1-[[3-carbamoyl-1-[4-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-2-pyridinyl]-4,5,6,7-tetrahydroindazol-5-yl]methyl]-3-hydroxy-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5,5-difluoro-5a-methyl-4a,6-dihydro-4H-cyclopropa[f]indazole-3-carboxamide has a molecular weight of 817.85 g/mol, XLogP of 1.09, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (5aR)-1-[3-[2-[(3R)-1-[[3-carbamoyl-1-[4-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-2-pyridinyl]-4,5,6,7-tetrahydroindazol-5-yl]methyl]-3-hydroxy-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5,5-difluoro-5a-methyl-4a,6-dihydro-4H-cyclopropa[f]indazole-3-carboxamide is sourced from PubChem (CID 163497151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).