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

C26H27FN4O — CID 130295579

IUPAC3-(3-fluorophenyl)-1-[(2R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]propan-1-one
SMILESC[C@@H]1CC(Cn2ccc3cc(-c4cn[nH]c4)ccc32)CN1C(=O)CCc1cccc(F)c1
InChIInChI=1S/C26H27FN4O/c1-18-11-20(17-31(18)26(32)8-5-19-3-2-4-24(27)12-19)16-30-10-9-22-13-21(6-7-25(22)30)23-14-28-29-15-23/h2-4,6-7,9-10,12-15,18,20H,5,8,11,16-17H2,1H3,(H,28,29)/t18-,20?/m1/s1
InChIKeyNLNXXETUOLOZJB-QSVWIEALSA-N
MW430.53 g/mol
LogP5.04
Rot. Bonds6

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

3-(3-fluorophenyl)-1-[(2R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]propan-1-one (PubChem CID 130295579) has the molecular formula C26H27FN4O and a molecular weight of 430.53 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-1-[(2R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3-fluorophenyl)-1-[(2R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]propan-1-one
PubChem CID130295579
Molecular FormulaC26H27FN4O
Molecular Weight430.53 g/mol
Exact Mass430.22
IUPAC Name3-(3-fluorophenyl)-1-[(2R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]propan-1-one
SMILESC[C@@H]1CC(Cn2ccc3cc(-c4cn[nH]c4)ccc32)CN1C(=O)CCc1cccc(F)c1
InChIInChI=1S/C26H27FN4O/c1-18-11-20(17-31(18)26(32)8-5-19-3-2-4-24(27)12-19)16-30-10-9-22-13-21(6-7-25(22)30)23-14-28-29-15-23/h2-4,6-7,9-10,12-15,18,20H,5,8,11,16-17H2,1H3,(H,28,29)/t18-,20?/m1/s1
InChIKeyNLNXXETUOLOZJB-QSVWIEALSA-N
XLogP5.04
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.53
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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-(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
1-[2-methyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 118676722
3-[3-[(2S,4S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]-3-oxopropyl]benzonitrile
CID 154402536
1-[[1-[(4-fluorophenyl)methylsulfonyl]-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indole
CID 118683133
3-(3-fluorophenyl)-1-[4-[[2-methanimidoyl-4-(1H-pyrazol-4-yl)anilino]methyl]-2-methylpyrrolidin-1-yl]propan-1-one
CID 145005451
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
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
3-(3-fluorophenyl)-1-[4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]piperidin-1-yl]propan-1-one
CID 118676710
1-[[(3S,5S)-1-(benzenesulfonyl)-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indole
CID 118678032
1-[(5-methyl-1-propan-2-ylsulfonylpyrrolidin-3-yl)methyl]-5-(1H-pyrazol-4-yl)indole
CID 118683137

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-1-[(2R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 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) is 3-(3-fluorophenyl)-1-[(2R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(3-fluorophenyl)-1-[(2R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-(3-fluorophenyl)-1-[(2R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]propan-1-one is C[C@@H]1CC(Cn2ccc3cc(-c4cn[nH]c4)ccc32)CN1C(=O)CCc1cccc(F)c1.
What is the InChIKey of 3-(3-fluorophenyl)-1-[(2R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]propan-1-one?
The InChIKey is NLNXXETUOLOZJB-QSVWIEALSA-N. The full InChI is InChI=1S/C26H27FN4O/c1-18-11-20(17-31(18)26(32)8-5-19-3-2-4-24(27)12-19)16-30-10-9-22-13-21(6-7-25(22)30)23-14-28-29-15-23/h2-4,6-7,9-10,12-15,18,20H,5,8,11,16-17H2,1H3,(H,28,29)/t18-,20?/m1/s1.
What are the key properties of 3-(3-fluorophenyl)-1-[(2R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]propan-1-one?
3-(3-fluorophenyl)-1-[(2R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]propan-1-one has a molecular weight of 430.53 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-1-[(2R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 130295579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).