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

C23H22FN5O — CID 118674584

IUPAC(3-fluorophenyl)-[(2R,4R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]methanone
SMILESC[C@@H]1C[C@@H](Cn2ncc3cc(-c4cn[nH]c4)ccc32)CN1C(=O)c1cccc(F)c1
InChIInChI=1S/C23H22FN5O/c1-15-7-16(13-28(15)23(30)18-3-2-4-21(24)9-18)14-29-22-6-5-17(8-19(22)12-27-29)20-10-25-26-11-20/h2-6,8-12,15-16H,7,13-14H2,1H3,(H,25,26)/t15-,16-/m1/s1
InChIKeyKNFWGZNQPYXPGX-HZPDHXFCSA-N
MW403.46 g/mol
LogP4.12
Rot. Bonds4

About (3-fluorophenyl)-[(2R,4R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]methanone

(3-fluorophenyl)-[(2R,4R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]methanone (PubChem CID 118674584) has the molecular formula C23H22FN5O and a molecular weight of 403.46 g/mol. Its IUPAC name is (3-fluorophenyl)-[(2R,4R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(3-fluorophenyl)-[(2R,4R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]methanone
PubChem CID118674584
Molecular FormulaC23H22FN5O
Molecular Weight403.46 g/mol
Exact Mass403.18
IUPAC Name(3-fluorophenyl)-[(2R,4R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]methanone
SMILESC[C@@H]1C[C@@H](Cn2ncc3cc(-c4cn[nH]c4)ccc32)CN1C(=O)c1cccc(F)c1
InChIInChI=1S/C23H22FN5O/c1-15-7-16(13-28(15)23(30)18-3-2-4-21(24)9-18)14-29-22-6-5-17(8-19(22)12-27-29)20-10-25-26-11-20/h2-6,8-12,15-16H,7,13-14H2,1H3,(H,25,26)/t15-,16-/m1/s1
InChIKeyKNFWGZNQPYXPGX-HZPDHXFCSA-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 (3-fluorophenyl)-[(2R,4R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]methanone?
The IUPAC name of (3-fluorophenyl)-[(2R,4R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]methanone (CID 118674584) is (3-fluorophenyl)-[(2R,4R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (3-fluorophenyl)-[(2R,4R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for (3-fluorophenyl)-[(2R,4R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]methanone is C[C@@H]1C[C@@H](Cn2ncc3cc(-c4cn[nH]c4)ccc32)CN1C(=O)c1cccc(F)c1.
What is the InChIKey of (3-fluorophenyl)-[(2R,4R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]methanone?
The InChIKey is KNFWGZNQPYXPGX-HZPDHXFCSA-N. The full InChI is InChI=1S/C23H22FN5O/c1-15-7-16(13-28(15)23(30)18-3-2-4-21(24)9-18)14-29-22-6-5-17(8-19(22)12-27-29)20-10-25-26-11-20/h2-6,8-12,15-16H,7,13-14H2,1H3,(H,25,26)/t15-,16-/m1/s1.
What are the key properties of (3-fluorophenyl)-[(2R,4R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]methanone?
(3-fluorophenyl)-[(2R,4R)-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 (3-fluorophenyl)-[(2R,4R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 118674584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).