N-[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-2-azabicyclo[2.2.1]heptane-2-carboxamide

C31H32ClF2N5O4 — CID 123483604

IUPACN-[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-2-azabicyclo[2.2.1]heptane-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2CC(F)CC2C(=O)NCc2cccc(Cl)c2F)c2ccc(NC(=O)N3CC4CCC3C4)cc12
InChIInChI=1S/C31H32ClF2N5O4/c1-17(40)24-15-37(26-8-6-21(11-23(24)26)36-31(43)38-13-18-5-7-22(38)9-18)16-28(41)39-14-20(33)10-27(39)30(42)35-12-19-3-2-4-25(32)29(19)34/h2-4,6,8,11,15,18,20,22,27H,5,7,9-10,12-14,16H2,1H3,(H,35,42)(H,36,43)
InChIKeyWTGBBMKWQQLGBB-UHFFFAOYSA-N
MW612.08 g/mol
LogP4.91
Rot. Bonds7

About N-[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-2-azabicyclo[2.2.1]heptane-2-carboxamide

N-[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-2-azabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 123483604) has the molecular formula C31H32ClF2N5O4 and a molecular weight of 612.08 g/mol. Its IUPAC name is N-[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-2-azabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound NameN-[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-2-azabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID123483604
Molecular FormulaC31H32ClF2N5O4
Molecular Weight612.08 g/mol
Exact Mass611.21
IUPAC NameN-[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-2-azabicyclo[2.2.1]heptane-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2CC(F)CC2C(=O)NCc2cccc(Cl)c2F)c2ccc(NC(=O)N3CC4CCC3C4)cc12
InChIInChI=1S/C31H32ClF2N5O4/c1-17(40)24-15-37(26-8-6-21(11-23(24)26)36-31(43)38-13-18-5-7-22(38)9-18)16-28(41)39-14-20(33)10-27(39)30(42)35-12-19-3-2-4-25(32)29(19)34/h2-4,6,8,11,15,18,20,22,27H,5,7,9-10,12-14,16H2,1H3,(H,35,42)(H,36,43)
InChIKeyWTGBBMKWQQLGBB-UHFFFAOYSA-N
XLogP4.91
TPSA103.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.08
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-2-azabicyclo[2.2.1]heptane-2-carboxamide with MolForge

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Related Compounds

Piperazine, 1-(3-chloro-2-fluorobenzoyl)-4-[2-(1H-indol-3-yl)-1,2-dioxoethyl]-
CID 506199
3-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-fluoroindole-1-carboxamide
CID 57519817
(2S)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]piperidine-2-carboxamide
CID 57519909
(2S,4R)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[(3-chloro-5-cyano-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
CID 57520001
(2S,4R)-1-[2-(3-acetylpyrrolo[3,2-c]pyridin-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-4-methylpyrrolidine-2-carboxamide
CID 57520002
(2S,4R)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[[3-chloro-2-fluoro-5-(2H-tetrazol-5-yl)phenyl]methyl]-4-fluoropyrrolidine-2-carboxamide
CID 57520005
(2S,4R)-1-N-(1-carbamoylindol-3-yl)-2-N-[[3-chloro-2-fluoro-5-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-4-fluoropyrrolidine-1,2-dicarboxamide
CID 57520755
(2R,3S,4R)-1-[2-(3-acetylindol-1-yl)acetyl]-4-amino-N-[(3-chloro-2-fluorophenyl)methyl]-3-fluoropyrrolidine-2-carboxamide
CID 68283037
(2R,3S,4S)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-3,4-difluoropyrrolidine-2-carboxamide
CID 68283124
6-chloro-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-3-carboxamide
CID 68283324
(2S,4R)-1-N-(1-carbamoylindol-3-yl)-2-N-[[3-chloro-5-(dimethylcarbamoyl)-2-fluorophenyl]methyl]-4-fluoropyrrolidine-1,2-dicarboxamide
CID 68283551
(1R,3S,5R)-N-[(3-chloro-2-fluorophenyl)methyl]-2-[2-[3-(2,2,2-trifluoroacetyl)indol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 68283555

Frequently Asked Questions

What is the IUPAC name of N-[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-2-azabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of N-[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-2-azabicyclo[2.2.1]heptane-2-carboxamide (CID 123483604) is N-[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-2-azabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for N-[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-2-azabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for N-[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-2-azabicyclo[2.2.1]heptane-2-carboxamide is CC(=O)c1cn(CC(=O)N2CC(F)CC2C(=O)NCc2cccc(Cl)c2F)c2ccc(NC(=O)N3CC4CCC3C4)cc12.
What is the InChIKey of N-[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-2-azabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is WTGBBMKWQQLGBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClF2N5O4/c1-17(40)24-15-37(26-8-6-21(11-23(24)26)36-31(43)38-13-18-5-7-22(38)9-18)16-28(41)39-14-20(33)10-27(39)30(42)35-12-19-3-2-4-25(32)29(19)34/h2-4,6,8,11,15,18,20,22,27H,5,7,9-10,12-14,16H2,1H3,(H,35,42)(H,36,43).
What are the key properties of N-[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-2-azabicyclo[2.2.1]heptane-2-carboxamide?
N-[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-2-azabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 612.08 g/mol, XLogP of 4.91, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-2-azabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 123483604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).