4-[4-[3-[[4-[2-(5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazol-3-yl)-1H-indole-5-carbonyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]phenyl]-N-methyl-5-oxopentanamide

C39H45F2N7O3 — CID 167190157

IUPAC4-[4-[3-[[4-[2-(5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazol-3-yl)-1H-indole-5-carbonyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]phenyl]-N-methyl-5-oxopentanamide
SMILESCNC(=O)CCC(C=O)c1ccc(N2CCC(CN3CCN(C(=O)c4ccc5[nH]c(-c6n[nH]c7c6CC6C(F)(F)C6(C)C7)cc5c4)CC3)C2)cc1
InChIInChI=1S/C39H45F2N7O3/c1-38-20-33-30(19-34(38)39(38,40)41)36(45-44-33)32-18-28-17-26(5-9-31(28)43-32)37(51)47-15-13-46(14-16-47)21-24-11-12-48(22-24)29-7-3-25(4-8-29)27(23-49)6-10-35(50)42-2/h3-5,7-9,17-18,23-24,27,34,43H,6,10-16,19-22H2,1-2H3,(H,42,50)(H,44,45)
InChIKeyQBAZFDRSJQUFGK-UHFFFAOYSA-N
MW697.83 g/mol
LogP5.02
Rot. Bonds10

About 4-[4-[3-[[4-[2-(5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazol-3-yl)-1H-indole-5-carbonyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]phenyl]-N-methyl-5-oxopentanamide

4-[4-[3-[[4-[2-(5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazol-3-yl)-1H-indole-5-carbonyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]phenyl]-N-methyl-5-oxopentanamide (PubChem CID 167190157) has the molecular formula C39H45F2N7O3 and a molecular weight of 697.83 g/mol. Its IUPAC name is 4-[4-[3-[[4-[2-(5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazol-3-yl)-1H-indole-5-carbonyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]phenyl]-N-methyl-5-oxopentanamide.

Molecular Properties

Compound Name4-[4-[3-[[4-[2-(5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazol-3-yl)-1H-indole-5-carbonyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]phenyl]-N-methyl-5-oxopentanamide
PubChem CID167190157
Molecular FormulaC39H45F2N7O3
Molecular Weight697.83 g/mol
Exact Mass697.36
IUPAC Name4-[4-[3-[[4-[2-(5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazol-3-yl)-1H-indole-5-carbonyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]phenyl]-N-methyl-5-oxopentanamide
SMILESCNC(=O)CCC(C=O)c1ccc(N2CCC(CN3CCN(C(=O)c4ccc5[nH]c(-c6n[nH]c7c6CC6C(F)(F)C6(C)C7)cc5c4)CC3)C2)cc1
InChIInChI=1S/C39H45F2N7O3/c1-38-20-33-30(19-34(38)39(38,40)41)36(45-44-33)32-18-28-17-26(5-9-31(28)43-32)37(51)47-15-13-46(14-16-47)21-24-11-12-48(22-24)29-7-3-25(4-8-29)27(23-49)6-10-35(50)42-2/h3-5,7-9,17-18,23-24,27,34,43H,6,10-16,19-22H2,1-2H3,(H,42,50)(H,44,45)
InChIKeyQBAZFDRSJQUFGK-UHFFFAOYSA-N
XLogP5.02
TPSA117.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.83
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 4-[4-[3-[[4-[2-(5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazol-3-yl)-1H-indole-5-carbonyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]phenyl]-N-methyl-5-oxopentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[[4-[2-(5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazol-3-yl)-1H-indole-5-carbonyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]phenyl]-N-methyl-5-oxopentanamide?
The IUPAC name of 4-[4-[3-[[4-[2-(5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazol-3-yl)-1H-indole-5-carbonyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]phenyl]-N-methyl-5-oxopentanamide (CID 167190157) is 4-[4-[3-[[4-[2-(5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazol-3-yl)-1H-indole-5-carbonyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]phenyl]-N-methyl-5-oxopentanamide.
What is the SMILES notation for 4-[4-[3-[[4-[2-(5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazol-3-yl)-1H-indole-5-carbonyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]phenyl]-N-methyl-5-oxopentanamide?
The canonical SMILES for 4-[4-[3-[[4-[2-(5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazol-3-yl)-1H-indole-5-carbonyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]phenyl]-N-methyl-5-oxopentanamide is CNC(=O)CCC(C=O)c1ccc(N2CCC(CN3CCN(C(=O)c4ccc5[nH]c(-c6n[nH]c7c6CC6C(F)(F)C6(C)C7)cc5c4)CC3)C2)cc1.
What is the InChIKey of 4-[4-[3-[[4-[2-(5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazol-3-yl)-1H-indole-5-carbonyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]phenyl]-N-methyl-5-oxopentanamide?
The InChIKey is QBAZFDRSJQUFGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45F2N7O3/c1-38-20-33-30(19-34(38)39(38,40)41)36(45-44-33)32-18-28-17-26(5-9-31(28)43-32)37(51)47-15-13-46(14-16-47)21-24-11-12-48(22-24)29-7-3-25(4-8-29)27(23-49)6-10-35(50)42-2/h3-5,7-9,17-18,23-24,27,34,43H,6,10-16,19-22H2,1-2H3,(H,42,50)(H,44,45).
What are the key properties of 4-[4-[3-[[4-[2-(5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazol-3-yl)-1H-indole-5-carbonyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]phenyl]-N-methyl-5-oxopentanamide?
4-[4-[3-[[4-[2-(5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazol-3-yl)-1H-indole-5-carbonyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]phenyl]-N-methyl-5-oxopentanamide has a molecular weight of 697.83 g/mol, XLogP of 5.02, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[[4-[2-(5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazol-3-yl)-1H-indole-5-carbonyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]phenyl]-N-methyl-5-oxopentanamide is sourced from PubChem (CID 167190157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).