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

C18H17F2N5O — CID 135205376

IUPAC(2S)-4,4-difluoro-2-[4-(5-methyl-1H-pyrazol-4-yl)-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carbonitrile
SMILESCc1[nH]ncc1-c1cccc2c1CCN2C(=O)[C@@H]1CC(F)(F)CN1C#N
InChIInChI=1S/C18H17F2N5O/c1-11-14(8-22-23-11)12-3-2-4-15-13(12)5-6-25(15)17(26)16-7-18(19,20)9-24(16)10-21/h2-4,8,16H,5-7,9H2,1H3,(H,22,23)/t16-/m0/s1
InChIKeyXOANBZMRYZSVBZ-INIZCTEOSA-N
MW357.36 g/mol
LogP2.46
Rot. Bonds2

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

(2S)-4,4-difluoro-2-[4-(5-methyl-1H-pyrazol-4-yl)-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carbonitrile (PubChem CID 135205376) has the molecular formula C18H17F2N5O and a molecular weight of 357.36 g/mol. Its IUPAC name is (2S)-4,4-difluoro-2-[4-(5-methyl-1H-pyrazol-4-yl)-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carbonitrile.

Molecular Properties

Compound Name(2S)-4,4-difluoro-2-[4-(5-methyl-1H-pyrazol-4-yl)-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carbonitrile
PubChem CID135205376
Molecular FormulaC18H17F2N5O
Molecular Weight357.36 g/mol
Exact Mass357.14
IUPAC Name(2S)-4,4-difluoro-2-[4-(5-methyl-1H-pyrazol-4-yl)-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carbonitrile
SMILESCc1[nH]ncc1-c1cccc2c1CCN2C(=O)[C@@H]1CC(F)(F)CN1C#N
InChIInChI=1S/C18H17F2N5O/c1-11-14(8-22-23-11)12-3-2-4-15-13(12)5-6-25(15)17(26)16-7-18(19,20)9-24(16)10-21/h2-4,8,16H,5-7,9H2,1H3,(H,22,23)/t16-/m0/s1
InChIKeyXOANBZMRYZSVBZ-INIZCTEOSA-N
XLogP2.46
TPSA76.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.36
LogP ≤ 52.46
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-methyl-1H-pyrazol-4-yl)-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carbonitrile?
The IUPAC name of (2S)-4,4-difluoro-2-[4-(5-methyl-1H-pyrazol-4-yl)-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carbonitrile (CID 135205376) is (2S)-4,4-difluoro-2-[4-(5-methyl-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-methyl-1H-pyrazol-4-yl)-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carbonitrile?
The canonical SMILES for (2S)-4,4-difluoro-2-[4-(5-methyl-1H-pyrazol-4-yl)-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carbonitrile is Cc1[nH]ncc1-c1cccc2c1CCN2C(=O)[C@@H]1CC(F)(F)CN1C#N.
What is the InChIKey of (2S)-4,4-difluoro-2-[4-(5-methyl-1H-pyrazol-4-yl)-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carbonitrile?
The InChIKey is XOANBZMRYZSVBZ-INIZCTEOSA-N. The full InChI is InChI=1S/C18H17F2N5O/c1-11-14(8-22-23-11)12-3-2-4-15-13(12)5-6-25(15)17(26)16-7-18(19,20)9-24(16)10-21/h2-4,8,16H,5-7,9H2,1H3,(H,22,23)/t16-/m0/s1.
What are the key properties of (2S)-4,4-difluoro-2-[4-(5-methyl-1H-pyrazol-4-yl)-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carbonitrile?
(2S)-4,4-difluoro-2-[4-(5-methyl-1H-pyrazol-4-yl)-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carbonitrile has a molecular weight of 357.36 g/mol, XLogP of 2.46, 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-methyl-1H-pyrazol-4-yl)-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carbonitrile is sourced from PubChem (CID 135205376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).