3-[4-(2-amino-4-bromo-3,5-difluorophenyl)triazol-1-yl]-1-[1-(1-benzyl-5-methoxy-2-methylindole-3-carbonyl)piperidin-4-yl]pyrrolidin-2-one

C35H34BrF2N7O3 — CID 166353903

IUPAC3-[4-(2-amino-4-bromo-3,5-difluorophenyl)triazol-1-yl]-1-[1-(1-benzyl-5-methoxy-2-methylindole-3-carbonyl)piperidin-4-yl]pyrrolidin-2-one
SMILESCOc1ccc2c(c1)c(C(=O)N1CCC(N3CCC(n4cc(-c5cc(F)c(Br)c(F)c5N)nn4)C3=O)CC1)c(C)n2Cc1ccccc1
InChIInChI=1S/C35H34BrF2N7O3/c1-20-30(25-16-23(48-2)8-9-28(25)44(20)18-21-6-4-3-5-7-21)35(47)42-13-10-22(11-14-42)43-15-12-29(34(43)46)45-19-27(40-41-45)24-17-26(37)31(36)32(38)33(24)39/h3-9,16-17,19,22,29H,10-15,18,39H2,1-2H3
InChIKeyKZHLKONRPIRNQV-UHFFFAOYSA-N
MW718.60 g/mol
LogP5.97
Rot. Bonds7

About 3-[4-(2-amino-4-bromo-3,5-difluorophenyl)triazol-1-yl]-1-[1-(1-benzyl-5-methoxy-2-methylindole-3-carbonyl)piperidin-4-yl]pyrrolidin-2-one

3-[4-(2-amino-4-bromo-3,5-difluorophenyl)triazol-1-yl]-1-[1-(1-benzyl-5-methoxy-2-methylindole-3-carbonyl)piperidin-4-yl]pyrrolidin-2-one (PubChem CID 166353903) has the molecular formula C35H34BrF2N7O3 and a molecular weight of 718.60 g/mol. Its IUPAC name is 3-[4-(2-amino-4-bromo-3,5-difluorophenyl)triazol-1-yl]-1-[1-(1-benzyl-5-methoxy-2-methylindole-3-carbonyl)piperidin-4-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name3-[4-(2-amino-4-bromo-3,5-difluorophenyl)triazol-1-yl]-1-[1-(1-benzyl-5-methoxy-2-methylindole-3-carbonyl)piperidin-4-yl]pyrrolidin-2-one
PubChem CID166353903
Molecular FormulaC35H34BrF2N7O3
Molecular Weight718.60 g/mol
Exact Mass717.19
IUPAC Name3-[4-(2-amino-4-bromo-3,5-difluorophenyl)triazol-1-yl]-1-[1-(1-benzyl-5-methoxy-2-methylindole-3-carbonyl)piperidin-4-yl]pyrrolidin-2-one
SMILESCOc1ccc2c(c1)c(C(=O)N1CCC(N3CCC(n4cc(-c5cc(F)c(Br)c(F)c5N)nn4)C3=O)CC1)c(C)n2Cc1ccccc1
InChIInChI=1S/C35H34BrF2N7O3/c1-20-30(25-16-23(48-2)8-9-28(25)44(20)18-21-6-4-3-5-7-21)35(47)42-13-10-22(11-14-42)43-15-12-29(34(43)46)45-19-27(40-41-45)24-17-26(37)31(36)32(38)33(24)39/h3-9,16-17,19,22,29H,10-15,18,39H2,1-2H3
InChIKeyKZHLKONRPIRNQV-UHFFFAOYSA-N
XLogP5.97
TPSA111.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.60
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-amino-4-bromo-3,5-difluorophenyl)triazol-1-yl]-1-[1-(1-benzyl-5-methoxy-2-methylindole-3-carbonyl)piperidin-4-yl]pyrrolidin-2-one?
The IUPAC name of 3-[4-(2-amino-4-bromo-3,5-difluorophenyl)triazol-1-yl]-1-[1-(1-benzyl-5-methoxy-2-methylindole-3-carbonyl)piperidin-4-yl]pyrrolidin-2-one (CID 166353903) is 3-[4-(2-amino-4-bromo-3,5-difluorophenyl)triazol-1-yl]-1-[1-(1-benzyl-5-methoxy-2-methylindole-3-carbonyl)piperidin-4-yl]pyrrolidin-2-one.
What is the SMILES notation for 3-[4-(2-amino-4-bromo-3,5-difluorophenyl)triazol-1-yl]-1-[1-(1-benzyl-5-methoxy-2-methylindole-3-carbonyl)piperidin-4-yl]pyrrolidin-2-one?
The canonical SMILES for 3-[4-(2-amino-4-bromo-3,5-difluorophenyl)triazol-1-yl]-1-[1-(1-benzyl-5-methoxy-2-methylindole-3-carbonyl)piperidin-4-yl]pyrrolidin-2-one is COc1ccc2c(c1)c(C(=O)N1CCC(N3CCC(n4cc(-c5cc(F)c(Br)c(F)c5N)nn4)C3=O)CC1)c(C)n2Cc1ccccc1.
What is the InChIKey of 3-[4-(2-amino-4-bromo-3,5-difluorophenyl)triazol-1-yl]-1-[1-(1-benzyl-5-methoxy-2-methylindole-3-carbonyl)piperidin-4-yl]pyrrolidin-2-one?
The InChIKey is KZHLKONRPIRNQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34BrF2N7O3/c1-20-30(25-16-23(48-2)8-9-28(25)44(20)18-21-6-4-3-5-7-21)35(47)42-13-10-22(11-14-42)43-15-12-29(34(43)46)45-19-27(40-41-45)24-17-26(37)31(36)32(38)33(24)39/h3-9,16-17,19,22,29H,10-15,18,39H2,1-2H3.
What are the key properties of 3-[4-(2-amino-4-bromo-3,5-difluorophenyl)triazol-1-yl]-1-[1-(1-benzyl-5-methoxy-2-methylindole-3-carbonyl)piperidin-4-yl]pyrrolidin-2-one?
3-[4-(2-amino-4-bromo-3,5-difluorophenyl)triazol-1-yl]-1-[1-(1-benzyl-5-methoxy-2-methylindole-3-carbonyl)piperidin-4-yl]pyrrolidin-2-one has a molecular weight of 718.60 g/mol, XLogP of 5.97, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-amino-4-bromo-3,5-difluorophenyl)triazol-1-yl]-1-[1-(1-benzyl-5-methoxy-2-methylindole-3-carbonyl)piperidin-4-yl]pyrrolidin-2-one is sourced from PubChem (CID 166353903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).