1-[2-amino-3-[5-[(3,4,6-trifluoro-5-methyl-2-pyridinyl)oxy]-1H-indol-3-yl]propanoyl]pyrrolidine-2-carbonitrile

C22H20F3N5O2 — CID 68942357

IUPAC1-[2-amino-3-[5-[(3,4,6-trifluoro-5-methyl-2-pyridinyl)oxy]-1H-indol-3-yl]propanoyl]pyrrolidine-2-carbonitrile
SMILESCc1c(F)nc(Oc2ccc3[nH]cc(CC(N)C(=O)N4CCCC4C#N)c3c2)c(F)c1F
InChIInChI=1S/C22H20F3N5O2/c1-11-18(23)19(24)21(29-20(11)25)32-14-4-5-17-15(8-14)12(10-28-17)7-16(27)22(31)30-6-2-3-13(30)9-26/h4-5,8,10,13,16,28H,2-3,6-7,27H2,1H3
InChIKeyIRCIUCUKTDVACK-UHFFFAOYSA-N
MW443.43 g/mol
LogP3.47
Rot. Bonds5

About 1-[2-amino-3-[5-[(3,4,6-trifluoro-5-methyl-2-pyridinyl)oxy]-1H-indol-3-yl]propanoyl]pyrrolidine-2-carbonitrile

1-[2-amino-3-[5-[(3,4,6-trifluoro-5-methyl-2-pyridinyl)oxy]-1H-indol-3-yl]propanoyl]pyrrolidine-2-carbonitrile (PubChem CID 68942357) has the molecular formula C22H20F3N5O2 and a molecular weight of 443.43 g/mol. Its IUPAC name is 1-[2-amino-3-[5-[(3,4,6-trifluoro-5-methyl-2-pyridinyl)oxy]-1H-indol-3-yl]propanoyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name1-[2-amino-3-[5-[(3,4,6-trifluoro-5-methyl-2-pyridinyl)oxy]-1H-indol-3-yl]propanoyl]pyrrolidine-2-carbonitrile
PubChem CID68942357
Molecular FormulaC22H20F3N5O2
Molecular Weight443.43 g/mol
Exact Mass443.16
IUPAC Name1-[2-amino-3-[5-[(3,4,6-trifluoro-5-methyl-2-pyridinyl)oxy]-1H-indol-3-yl]propanoyl]pyrrolidine-2-carbonitrile
SMILESCc1c(F)nc(Oc2ccc3[nH]cc(CC(N)C(=O)N4CCCC4C#N)c3c2)c(F)c1F
InChIInChI=1S/C22H20F3N5O2/c1-11-18(23)19(24)21(29-20(11)25)32-14-4-5-17-15(8-14)12(10-28-17)7-16(27)22(31)30-6-2-3-13(30)9-26/h4-5,8,10,13,16,28H,2-3,6-7,27H2,1H3
InChIKeyIRCIUCUKTDVACK-UHFFFAOYSA-N
XLogP3.47
TPSA108.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.43
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-[(2S)-2-amino-3-[5-(4-aminophenoxy)-1H-indol-3-yl]propanoyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid
CID 12003132
(2S)-1-[2-amino-3-(5-methyl-1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonitrile
CID 12002728
(2S)-1-[(2S)-2-amino-3-[5-[(5-formyl-2-pyridinyl)oxy]-1H-indol-3-yl]propanoyl]pyrrolidine-2-carbonitrile
CID 12002820
N-[6-[[3-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-1H-indol-5-yl]oxy]-3-pyridinyl]acetamide
CID 12003316
[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-fluoro-5-methylphenyl)urea
CID 70999217
1-[2-amino-3-(5-nitro-1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonitrile
CID 68940086
N-[3-[(2S)-2-amino-3-[(2R)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-1H-indol-5-yl]pentanamide
CID 91598331
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
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
(2S)-1-[(2S)-2-methyl-3-[5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1H-indol-3-yl]propanoyl]pyrrolidine-2-carbonitrile
CID 162604169
[3-[(2S)-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxo-2-(trifluoromethylamino)propyl]-1H-indol-5-yl] N-(3,4-difluorophenyl)carbamate
CID 89176182

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-3-[5-[(3,4,6-trifluoro-5-methyl-2-pyridinyl)oxy]-1H-indol-3-yl]propanoyl]pyrrolidine-2-carbonitrile?
The IUPAC name of 1-[2-amino-3-[5-[(3,4,6-trifluoro-5-methyl-2-pyridinyl)oxy]-1H-indol-3-yl]propanoyl]pyrrolidine-2-carbonitrile (CID 68942357) is 1-[2-amino-3-[5-[(3,4,6-trifluoro-5-methyl-2-pyridinyl)oxy]-1H-indol-3-yl]propanoyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for 1-[2-amino-3-[5-[(3,4,6-trifluoro-5-methyl-2-pyridinyl)oxy]-1H-indol-3-yl]propanoyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for 1-[2-amino-3-[5-[(3,4,6-trifluoro-5-methyl-2-pyridinyl)oxy]-1H-indol-3-yl]propanoyl]pyrrolidine-2-carbonitrile is Cc1c(F)nc(Oc2ccc3[nH]cc(CC(N)C(=O)N4CCCC4C#N)c3c2)c(F)c1F.
What is the InChIKey of 1-[2-amino-3-[5-[(3,4,6-trifluoro-5-methyl-2-pyridinyl)oxy]-1H-indol-3-yl]propanoyl]pyrrolidine-2-carbonitrile?
The InChIKey is IRCIUCUKTDVACK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5O2/c1-11-18(23)19(24)21(29-20(11)25)32-14-4-5-17-15(8-14)12(10-28-17)7-16(27)22(31)30-6-2-3-13(30)9-26/h4-5,8,10,13,16,28H,2-3,6-7,27H2,1H3.
What are the key properties of 1-[2-amino-3-[5-[(3,4,6-trifluoro-5-methyl-2-pyridinyl)oxy]-1H-indol-3-yl]propanoyl]pyrrolidine-2-carbonitrile?
1-[2-amino-3-[5-[(3,4,6-trifluoro-5-methyl-2-pyridinyl)oxy]-1H-indol-3-yl]propanoyl]pyrrolidine-2-carbonitrile has a molecular weight of 443.43 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-3-[5-[(3,4,6-trifluoro-5-methyl-2-pyridinyl)oxy]-1H-indol-3-yl]propanoyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 68942357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).