(2-fluorophenyl)-[(2S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]methanone

C23H22FN5O — CID 118682200

IUPAC(2-fluorophenyl)-[(2S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]methanone
SMILESC[C@H]1CC(Cn2ncc3cc(-c4cn[nH]c4)ccc32)CN1C(=O)c1ccccc1F
InChIInChI=1S/C23H22FN5O/c1-15-8-16(13-28(15)23(30)20-4-2-3-5-21(20)24)14-29-22-7-6-17(9-18(22)12-27-29)19-10-25-26-11-19/h2-7,9-12,15-16H,8,13-14H2,1H3,(H,25,26)/t15-,16?/m0/s1
InChIKeyQUOLTOUXYAFVOL-VYRBHSGPSA-N
MW403.46 g/mol
LogP4.12
Rot. Bonds4

About (2-fluorophenyl)-[(2S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]methanone

(2-fluorophenyl)-[(2S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]methanone (PubChem CID 118682200) has the molecular formula C23H22FN5O and a molecular weight of 403.46 g/mol. Its IUPAC name is (2-fluorophenyl)-[(2S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(2-fluorophenyl)-[(2S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]methanone
PubChem CID118682200
Molecular FormulaC23H22FN5O
Molecular Weight403.46 g/mol
Exact Mass403.18
IUPAC Name(2-fluorophenyl)-[(2S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]methanone
SMILESC[C@H]1CC(Cn2ncc3cc(-c4cn[nH]c4)ccc32)CN1C(=O)c1ccccc1F
InChIInChI=1S/C23H22FN5O/c1-15-8-16(13-28(15)23(30)20-4-2-3-5-21(20)24)14-29-22-7-6-17(9-18(22)12-27-29)19-10-25-26-11-19/h2-7,9-12,15-16H,8,13-14H2,1H3,(H,25,26)/t15-,16?/m0/s1
InChIKeyQUOLTOUXYAFVOL-VYRBHSGPSA-N
XLogP4.12
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl)-[(2S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]methanone?
The IUPAC name of (2-fluorophenyl)-[(2S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]methanone (CID 118682200) is (2-fluorophenyl)-[(2S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (2-fluorophenyl)-[(2S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for (2-fluorophenyl)-[(2S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]methanone is C[C@H]1CC(Cn2ncc3cc(-c4cn[nH]c4)ccc32)CN1C(=O)c1ccccc1F.
What is the InChIKey of (2-fluorophenyl)-[(2S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]methanone?
The InChIKey is QUOLTOUXYAFVOL-VYRBHSGPSA-N. The full InChI is InChI=1S/C23H22FN5O/c1-15-8-16(13-28(15)23(30)20-4-2-3-5-21(20)24)14-29-22-7-6-17(9-18(22)12-27-29)19-10-25-26-11-19/h2-7,9-12,15-16H,8,13-14H2,1H3,(H,25,26)/t15-,16?/m0/s1.
What are the key properties of (2-fluorophenyl)-[(2S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]methanone?
(2-fluorophenyl)-[(2S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]methanone has a molecular weight of 403.46 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl)-[(2S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 118682200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).