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

C18H14F5N5O — CID 135205478

IUPAC(2S)-4,4-difluoro-2-[4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carbonitrile
SMILESN#CN1CC(F)(F)C[C@H]1C(=O)N1CCc2c(-c3cn[nH]c3C(F)(F)F)cccc21
InChIInChI=1S/C18H14F5N5O/c19-17(20)6-14(27(8-17)9-24)16(29)28-5-4-11-10(2-1-3-13(11)28)12-7-25-26-15(12)18(21,22)23/h1-3,7,14H,4-6,8H2,(H,25,26)/t14-/m0/s1
InChIKeyBHILSXATFZMXGG-AWEZNQCLSA-N
MW411.33 g/mol
LogP3.18
Rot. Bonds2

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

(2S)-4,4-difluoro-2-[4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carbonitrile (PubChem CID 135205478) has the molecular formula C18H14F5N5O and a molecular weight of 411.33 g/mol. Its IUPAC name is (2S)-4,4-difluoro-2-[4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carbonitrile.

Molecular Properties

Compound Name(2S)-4,4-difluoro-2-[4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carbonitrile
PubChem CID135205478
Molecular FormulaC18H14F5N5O
Molecular Weight411.33 g/mol
Exact Mass411.11
IUPAC Name(2S)-4,4-difluoro-2-[4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carbonitrile
SMILESN#CN1CC(F)(F)C[C@H]1C(=O)N1CCc2c(-c3cn[nH]c3C(F)(F)F)cccc21
InChIInChI=1S/C18H14F5N5O/c19-17(20)6-14(27(8-17)9-24)16(29)28-5-4-11-10(2-1-3-13(11)28)12-7-25-26-15(12)18(21,22)23/h1-3,7,14H,4-6,8H2,(H,25,26)/t14-/m0/s1
InChIKeyBHILSXATFZMXGG-AWEZNQCLSA-N
XLogP3.18
TPSA76.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.33
LogP ≤ 53.18
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)-4,4-difluoro-2-[4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carbonitrile?
The IUPAC name of (2S)-4,4-difluoro-2-[4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carbonitrile (CID 135205478) is (2S)-4,4-difluoro-2-[4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carbonitrile.
What is the SMILES notation for (2S)-4,4-difluoro-2-[4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carbonitrile?
The canonical SMILES for (2S)-4,4-difluoro-2-[4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carbonitrile is N#CN1CC(F)(F)C[C@H]1C(=O)N1CCc2c(-c3cn[nH]c3C(F)(F)F)cccc21.
What is the InChIKey of (2S)-4,4-difluoro-2-[4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carbonitrile?
The InChIKey is BHILSXATFZMXGG-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H14F5N5O/c19-17(20)6-14(27(8-17)9-24)16(29)28-5-4-11-10(2-1-3-13(11)28)12-7-25-26-15(12)18(21,22)23/h1-3,7,14H,4-6,8H2,(H,25,26)/t14-/m0/s1.
What are the key properties of (2S)-4,4-difluoro-2-[4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carbonitrile?
(2S)-4,4-difluoro-2-[4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carbonitrile has a molecular weight of 411.33 g/mol, XLogP of 3.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4,4-difluoro-2-[4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carbonitrile is sourced from PubChem (CID 135205478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).