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

C25H26FN5O — CID 118683542

IUPAC3-(2-fluorophenyl)-1-[(2S,4R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]propan-1-one
SMILESC[C@H]1C[C@@H](Cn2ncc3cc(-c4cn[nH]c4)ccc32)CN1C(=O)CCc1ccccc1F
InChIInChI=1S/C25H26FN5O/c1-17-10-18(15-30(17)25(32)9-7-19-4-2-3-5-23(19)26)16-31-24-8-6-20(11-21(24)14-29-31)22-12-27-28-13-22/h2-6,8,11-14,17-18H,7,9-10,15-16H2,1H3,(H,27,28)/t17-,18+/m0/s1
InChIKeyQXUQMZUPWZIZGT-ZWKOTPCHSA-N
MW431.52 g/mol
LogP4.44
Rot. Bonds6

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

3-(2-fluorophenyl)-1-[(2S,4R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]propan-1-one (PubChem CID 118683542) has the molecular formula C25H26FN5O and a molecular weight of 431.52 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-1-[(2S,4R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(2-fluorophenyl)-1-[(2S,4R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]propan-1-one
PubChem CID118683542
Molecular FormulaC25H26FN5O
Molecular Weight431.52 g/mol
Exact Mass431.21
IUPAC Name3-(2-fluorophenyl)-1-[(2S,4R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]propan-1-one
SMILESC[C@H]1C[C@@H](Cn2ncc3cc(-c4cn[nH]c4)ccc32)CN1C(=O)CCc1ccccc1F
InChIInChI=1S/C25H26FN5O/c1-17-10-18(15-30(17)25(32)9-7-19-4-2-3-5-23(19)26)16-31-24-8-6-20(11-21(24)14-29-31)22-12-27-28-13-22/h2-6,8,11-14,17-18H,7,9-10,15-16H2,1H3,(H,27,28)/t17-,18+/m0/s1
InChIKeyQXUQMZUPWZIZGT-ZWKOTPCHSA-N
XLogP4.44
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2-fluorophenyl)-[(2R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 118682204
3-[3-[(2S,4S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]-3-oxopropyl]benzonitrile
CID 154402536
(4-chlorophenyl)-[(2R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 118682264
2-[(2R,4S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidine-1-carbonyl]benzonitrile
CID 118683591
3-(2,3-difluorophenyl)-1-[(2S,4S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]propan-1-one
CID 118682677
1-[(2S,4R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 118354805
1-[(2S,4S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 118354823
3-(3-fluorophenyl)-1-[(2R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]propan-1-one
CID 130295579
3-(2-methoxyphenyl)-1-[4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]azepan-1-yl]propan-1-one
CID 118682245
(2-fluorophenyl)-[4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]piperidin-1-yl]methanone
CID 118674449
3-(4-fluorophenyl)-1-[(2R,4R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]propan-1-one
CID 118685294
3-(2-methylphenyl)-1-[2-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one
CID 118682259

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-1-[(2S,4R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-(2-fluorophenyl)-1-[(2S,4R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]propan-1-one (CID 118683542) is 3-(2-fluorophenyl)-1-[(2S,4R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(2-fluorophenyl)-1-[(2S,4R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-(2-fluorophenyl)-1-[(2S,4R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]propan-1-one is C[C@H]1C[C@@H](Cn2ncc3cc(-c4cn[nH]c4)ccc32)CN1C(=O)CCc1ccccc1F.
What is the InChIKey of 3-(2-fluorophenyl)-1-[(2S,4R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]propan-1-one?
The InChIKey is QXUQMZUPWZIZGT-ZWKOTPCHSA-N. The full InChI is InChI=1S/C25H26FN5O/c1-17-10-18(15-30(17)25(32)9-7-19-4-2-3-5-23(19)26)16-31-24-8-6-20(11-21(24)14-29-31)22-12-27-28-13-22/h2-6,8,11-14,17-18H,7,9-10,15-16H2,1H3,(H,27,28)/t17-,18+/m0/s1.
What are the key properties of 3-(2-fluorophenyl)-1-[(2S,4R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]propan-1-one?
3-(2-fluorophenyl)-1-[(2S,4R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]propan-1-one has a molecular weight of 431.52 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-1-[(2S,4R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 118683542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).