[3-[(2S)-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxo-2-(trifluoromethylamino)propyl]-1H-indol-5-yl] N-(3,4-difluorophenyl)carbamate

C24H20F5N5O3 — CID 89176182

IUPAC[3-[(2S)-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxo-2-(trifluoromethylamino)propyl]-1H-indol-5-yl] N-(3,4-difluorophenyl)carbamate
SMILESN#C[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c2ccc(OC(=O)Nc3ccc(F)c(F)c3)cc12)NC(F)(F)F
InChIInChI=1S/C24H20F5N5O3/c25-18-5-3-14(9-19(18)26)32-23(36)37-16-4-6-20-17(10-16)13(12-31-20)8-21(33-24(27,28)29)22(35)34-7-1-2-15(34)11-30/h3-6,9-10,12,15,21,31,33H,1-2,7-8H2,(H,32,36)/t15-,21-/m0/s1
InChIKeyFXWAJTPBAALOKR-BTYIYWSLSA-N
MW521.45 g/mol
LogP4.59
Rot. Bonds6

About [3-[(2S)-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxo-2-(trifluoromethylamino)propyl]-1H-indol-5-yl] N-(3,4-difluorophenyl)carbamate

[3-[(2S)-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxo-2-(trifluoromethylamino)propyl]-1H-indol-5-yl] N-(3,4-difluorophenyl)carbamate (PubChem CID 89176182) has the molecular formula C24H20F5N5O3 and a molecular weight of 521.45 g/mol. Its IUPAC name is [3-[(2S)-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxo-2-(trifluoromethylamino)propyl]-1H-indol-5-yl] N-(3,4-difluorophenyl)carbamate.

Molecular Properties

Compound Name[3-[(2S)-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxo-2-(trifluoromethylamino)propyl]-1H-indol-5-yl] N-(3,4-difluorophenyl)carbamate
PubChem CID89176182
Molecular FormulaC24H20F5N5O3
Molecular Weight521.45 g/mol
Exact Mass521.15
IUPAC Name[3-[(2S)-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxo-2-(trifluoromethylamino)propyl]-1H-indol-5-yl] N-(3,4-difluorophenyl)carbamate
SMILESN#C[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c2ccc(OC(=O)Nc3ccc(F)c(F)c3)cc12)NC(F)(F)F
InChIInChI=1S/C24H20F5N5O3/c25-18-5-3-14(9-19(18)26)32-23(36)37-16-4-6-20-17(10-16)13(12-31-20)8-21(33-24(27,28)29)22(35)34-7-1-2-15(34)11-30/h3-6,9-10,12,15,21,31,33H,1-2,7-8H2,(H,32,36)/t15-,21-/m0/s1
InChIKeyFXWAJTPBAALOKR-BTYIYWSLSA-N
XLogP4.59
TPSA110.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.45
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

[3-[2-amino-3-(2-cyanopyrrolidin-1-yl)-3-oxopropyl]-1H-indol-5-yl] N-(3,5-difluorophenyl)carbamate
CID 68940083
1-[3-[(2R)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-1H-indol-5-yl]-3-(3,5-difluorophenyl)urea;2,2,2-trifluoroacetic acid
CID 12002536
1-[3-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-1H-indol-5-yl]-3-(3,5-difluorophenyl)urea;2,2,2-trifluoroacetic acid
CID 12003709
(2S)-1-[(2S)-2-amino-3-[5-(4-aminophenoxy)-1H-indol-3-yl]propanoyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid
CID 12003132
1-[3-[(2R)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-1H-indol-5-yl]-3-(3-fluoro-5-methylphenyl)urea
CID 70999217
(2S)-1-[(2S)-2-methyl-3-[5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1H-indol-3-yl]propanoyl]pyrrolidine-2-carbonitrile
CID 162604169
N-[6-[[3-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-1H-indol-5-yl]oxy]-3-pyridinyl]acetamide
CID 12003316
1-[2-amino-3-[5-[(3,4,6-trifluoro-5-methyl-2-pyridinyl)oxy]-1H-indol-3-yl]propanoyl]pyrrolidine-2-carbonitrile
CID 68942357
N-[3-[(2S)-2-amino-3-[(2R)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-1H-indol-5-yl]pentanamide
CID 91598331
(2S)-1-[2-amino-3-(5-methyl-1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonitrile
CID 12002728
[3-[(2S)-3-[(2R)-2-isocyanopyrrolidin-1-yl]-2-methyl-3-oxopropyl]-1H-indol-5-yl] N-(2-cyanophenyl)carbamate;sulfane
CID 159370085
1-[2-amino-3-(5-nitro-1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonitrile
CID 68940086

Frequently Asked Questions

What is the IUPAC name of [3-[(2S)-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxo-2-(trifluoromethylamino)propyl]-1H-indol-5-yl] N-(3,4-difluorophenyl)carbamate?
The IUPAC name of [3-[(2S)-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxo-2-(trifluoromethylamino)propyl]-1H-indol-5-yl] N-(3,4-difluorophenyl)carbamate (CID 89176182) is [3-[(2S)-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxo-2-(trifluoromethylamino)propyl]-1H-indol-5-yl] N-(3,4-difluorophenyl)carbamate.
What is the SMILES notation for [3-[(2S)-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxo-2-(trifluoromethylamino)propyl]-1H-indol-5-yl] N-(3,4-difluorophenyl)carbamate?
The canonical SMILES for [3-[(2S)-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxo-2-(trifluoromethylamino)propyl]-1H-indol-5-yl] N-(3,4-difluorophenyl)carbamate is N#C[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c2ccc(OC(=O)Nc3ccc(F)c(F)c3)cc12)NC(F)(F)F.
What is the InChIKey of [3-[(2S)-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxo-2-(trifluoromethylamino)propyl]-1H-indol-5-yl] N-(3,4-difluorophenyl)carbamate?
The InChIKey is FXWAJTPBAALOKR-BTYIYWSLSA-N. The full InChI is InChI=1S/C24H20F5N5O3/c25-18-5-3-14(9-19(18)26)32-23(36)37-16-4-6-20-17(10-16)13(12-31-20)8-21(33-24(27,28)29)22(35)34-7-1-2-15(34)11-30/h3-6,9-10,12,15,21,31,33H,1-2,7-8H2,(H,32,36)/t15-,21-/m0/s1.
What are the key properties of [3-[(2S)-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxo-2-(trifluoromethylamino)propyl]-1H-indol-5-yl] N-(3,4-difluorophenyl)carbamate?
[3-[(2S)-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxo-2-(trifluoromethylamino)propyl]-1H-indol-5-yl] N-(3,4-difluorophenyl)carbamate has a molecular weight of 521.45 g/mol, XLogP of 4.59, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2S)-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxo-2-(trifluoromethylamino)propyl]-1H-indol-5-yl] N-(3,4-difluorophenyl)carbamate is sourced from PubChem (CID 89176182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).