(2S,4S)-4-fluoro-2-[4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carbonitrile

C18H15F4N5O — CID 135204674

IUPAC(2S,4S)-4-fluoro-2-[4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carbonitrile
SMILESN#CN1C[C@@H](F)C[C@H]1C(=O)N1CCc2c(-c3cn[nH]c3C(F)(F)F)cccc21
InChIInChI=1S/C18H15F4N5O/c19-10-6-15(26(8-10)9-23)17(28)27-5-4-12-11(2-1-3-14(12)27)13-7-24-25-16(13)18(20,21)22/h1-3,7,10,15H,4-6,8H2,(H,24,25)/t10-,15-/m0/s1
InChIKeyAHCBJXSHVXHGHF-BONVTDFDSA-N
MW393.34 g/mol
LogP2.88
Rot. Bonds2

About (2S,4S)-4-fluoro-2-[4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carbonitrile

(2S,4S)-4-fluoro-2-[4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carbonitrile (PubChem CID 135204674) has the molecular formula C18H15F4N5O and a molecular weight of 393.34 g/mol. Its IUPAC name is (2S,4S)-4-fluoro-2-[4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carbonitrile.

Molecular Properties

Compound Name(2S,4S)-4-fluoro-2-[4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carbonitrile
PubChem CID135204674
Molecular FormulaC18H15F4N5O
Molecular Weight393.34 g/mol
Exact Mass393.12
IUPAC Name(2S,4S)-4-fluoro-2-[4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carbonitrile
SMILESN#CN1C[C@@H](F)C[C@H]1C(=O)N1CCc2c(-c3cn[nH]c3C(F)(F)F)cccc21
InChIInChI=1S/C18H15F4N5O/c19-10-6-15(26(8-10)9-23)17(28)27-5-4-12-11(2-1-3-14(12)27)13-7-24-25-16(13)18(20,21)22/h1-3,7,10,15H,4-6,8H2,(H,24,25)/t10-,15-/m0/s1
InChIKeyAHCBJXSHVXHGHF-BONVTDFDSA-N
XLogP2.88
TPSA76.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.34
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-fluoro-2-[4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carbonitrile?
The IUPAC name of (2S,4S)-4-fluoro-2-[4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carbonitrile (CID 135204674) is (2S,4S)-4-fluoro-2-[4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carbonitrile.
What is the SMILES notation for (2S,4S)-4-fluoro-2-[4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carbonitrile?
The canonical SMILES for (2S,4S)-4-fluoro-2-[4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carbonitrile is N#CN1C[C@@H](F)C[C@H]1C(=O)N1CCc2c(-c3cn[nH]c3C(F)(F)F)cccc21.
What is the InChIKey of (2S,4S)-4-fluoro-2-[4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carbonitrile?
The InChIKey is AHCBJXSHVXHGHF-BONVTDFDSA-N. The full InChI is InChI=1S/C18H15F4N5O/c19-10-6-15(26(8-10)9-23)17(28)27-5-4-12-11(2-1-3-14(12)27)13-7-24-25-16(13)18(20,21)22/h1-3,7,10,15H,4-6,8H2,(H,24,25)/t10-,15-/m0/s1.
What are the key properties of (2S,4S)-4-fluoro-2-[4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carbonitrile?
(2S,4S)-4-fluoro-2-[4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carbonitrile has a molecular weight of 393.34 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-fluoro-2-[4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carbonitrile is sourced from PubChem (CID 135204674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).