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

C23H21F2N5O — CID 118674445

IUPAC(2,3-difluorophenyl)-[(2R,4S)-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)c1F
InChIInChI=1S/C23H21F2N5O/c1-14-7-15(12-29(14)23(31)19-3-2-4-20(24)22(19)25)13-30-21-6-5-16(8-17(21)11-28-30)18-9-26-27-10-18/h2-6,8-11,14-15H,7,12-13H2,1H3,(H,26,27)/t14-,15+/m1/s1
InChIKeyJYHVIRGIPHPCAM-CABCVRRESA-N
MW421.45 g/mol
LogP4.26
Rot. Bonds4

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

(2,3-difluorophenyl)-[(2R,4S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]methanone (PubChem CID 118674445) has the molecular formula C23H21F2N5O and a molecular weight of 421.45 g/mol. Its IUPAC name is (2,3-difluorophenyl)-[(2R,4S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(2,3-difluorophenyl)-[(2R,4S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]methanone
PubChem CID118674445
Molecular FormulaC23H21F2N5O
Molecular Weight421.45 g/mol
Exact Mass421.17
IUPAC Name(2,3-difluorophenyl)-[(2R,4S)-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)c1F
InChIInChI=1S/C23H21F2N5O/c1-14-7-15(12-29(14)23(31)19-3-2-4-20(24)22(19)25)13-30-21-6-5-16(8-17(21)11-28-30)18-9-26-27-10-18/h2-6,8-11,14-15H,7,12-13H2,1H3,(H,26,27)/t14-,15+/m1/s1
InChIKeyJYHVIRGIPHPCAM-CABCVRRESA-N
XLogP4.26
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2,3-difluorophenyl)-[(2R,4S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]methanone?
The IUPAC name of (2,3-difluorophenyl)-[(2R,4S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]methanone (CID 118674445) is (2,3-difluorophenyl)-[(2R,4S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (2,3-difluorophenyl)-[(2R,4S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for (2,3-difluorophenyl)-[(2R,4S)-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)c1F.
What is the InChIKey of (2,3-difluorophenyl)-[(2R,4S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]methanone?
The InChIKey is JYHVIRGIPHPCAM-CABCVRRESA-N. The full InChI is InChI=1S/C23H21F2N5O/c1-14-7-15(12-29(14)23(31)19-3-2-4-20(24)22(19)25)13-30-21-6-5-16(8-17(21)11-28-30)18-9-26-27-10-18/h2-6,8-11,14-15H,7,12-13H2,1H3,(H,26,27)/t14-,15+/m1/s1.
What are the key properties of (2,3-difluorophenyl)-[(2R,4S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]methanone?
(2,3-difluorophenyl)-[(2R,4S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]methanone has a molecular weight of 421.45 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-difluorophenyl)-[(2R,4S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 118674445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).