(2S)-2-(2-fluorophenyl)-2-methoxy-1-[(3S)-3-[4-(pyrrolidin-1-ylmethyl)-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one

C23H31FN4O2 — CID 124729097

IUPAC(2S)-2-(2-fluorophenyl)-2-methoxy-1-[(3S)-3-[4-(pyrrolidin-1-ylmethyl)-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one
SMILESCO[C@](C)(C(=O)N1CCC[C@H](c2[nH]ncc2CN2CCCC2)C1)c1ccccc1F
InChIInChI=1S/C23H31FN4O2/c1-23(30-2,19-9-3-4-10-20(19)24)22(29)28-13-7-8-17(16-28)21-18(14-25-26-21)15-27-11-5-6-12-27/h3-4,9-10,14,17H,5-8,11-13,15-16H2,1-2H3,(H,25,26)/t17-,23-/m0/s1
InChIKeyFRBKMPGVLBGIBR-SBUREZEXSA-N
MW414.53 g/mol
LogP3.41
Rot. Bonds6

About (2S)-2-(2-fluorophenyl)-2-methoxy-1-[(3S)-3-[4-(pyrrolidin-1-ylmethyl)-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one

(2S)-2-(2-fluorophenyl)-2-methoxy-1-[(3S)-3-[4-(pyrrolidin-1-ylmethyl)-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one (PubChem CID 124729097) has the molecular formula C23H31FN4O2 and a molecular weight of 414.53 g/mol. Its IUPAC name is (2S)-2-(2-fluorophenyl)-2-methoxy-1-[(3S)-3-[4-(pyrrolidin-1-ylmethyl)-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-(2-fluorophenyl)-2-methoxy-1-[(3S)-3-[4-(pyrrolidin-1-ylmethyl)-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one
PubChem CID124729097
Molecular FormulaC23H31FN4O2
Molecular Weight414.53 g/mol
Exact Mass414.24
IUPAC Name(2S)-2-(2-fluorophenyl)-2-methoxy-1-[(3S)-3-[4-(pyrrolidin-1-ylmethyl)-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one
SMILESCO[C@](C)(C(=O)N1CCC[C@H](c2[nH]ncc2CN2CCCC2)C1)c1ccccc1F
InChIInChI=1S/C23H31FN4O2/c1-23(30-2,19-9-3-4-10-20(19)24)22(29)28-13-7-8-17(16-28)21-18(14-25-26-21)15-27-11-5-6-12-27/h3-4,9-10,14,17H,5-8,11-13,15-16H2,1-2H3,(H,25,26)/t17-,23-/m0/s1
InChIKeyFRBKMPGVLBGIBR-SBUREZEXSA-N
XLogP3.41
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-chlorophenyl)methoxy]-1-[(3R)-3-[4-(pyrrolidin-1-ylmethyl)-1H-pyrazol-5-yl]piperidin-1-yl]ethanone
CID 124882753
2-amino-1-[3-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-methylpropan-1-one
CID 56740582
tert-butyl (3R)-3-[4-[4-(piperidin-1-ylmethyl)phenyl]-1H-pyrazol-5-yl]piperidine-1-carboxylate
CID 125002381
[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-[3-[4-(pyrrolidin-1-ylmethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone
CID 128664433
2-amino-2-methyl-1-[3-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one
CID 56744023
2-(5-methoxy-2-pyridinyl)-1-[3-[4-(morpholin-4-ylmethyl)-1H-pyrazol-5-yl]piperidin-1-yl]ethanone
CID 126804542
(2-methyl-1,3-benzoxazol-6-yl)-[3-[4-(pyrrolidin-1-ylmethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone
CID 154741721
1-[(2,6-difluorophenyl)methyl]-3-[4-(2-methylpropyl)-1H-pyrazol-5-yl]piperidine
CID 45219683
4-[[3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]-1H-pyrazole-5-carboxylic acid
CID 56758097
3-[4-(2,6-difluorophenyl)-1H-pyrazol-5-yl]-1-[(2-fluorophenyl)methyl]piperidine
CID 45218502
2-[[(3R)-3-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]benzoic acid
CID 125010591
(3-ethoxy-2-pyridinyl)-[3-[4-(morpholin-4-ylmethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone
CID 126817567

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-fluorophenyl)-2-methoxy-1-[(3S)-3-[4-(pyrrolidin-1-ylmethyl)-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one?
The IUPAC name of (2S)-2-(2-fluorophenyl)-2-methoxy-1-[(3S)-3-[4-(pyrrolidin-1-ylmethyl)-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one (CID 124729097) is (2S)-2-(2-fluorophenyl)-2-methoxy-1-[(3S)-3-[4-(pyrrolidin-1-ylmethyl)-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for (2S)-2-(2-fluorophenyl)-2-methoxy-1-[(3S)-3-[4-(pyrrolidin-1-ylmethyl)-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one?
The canonical SMILES for (2S)-2-(2-fluorophenyl)-2-methoxy-1-[(3S)-3-[4-(pyrrolidin-1-ylmethyl)-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one is CO[C@](C)(C(=O)N1CCC[C@H](c2[nH]ncc2CN2CCCC2)C1)c1ccccc1F.
What is the InChIKey of (2S)-2-(2-fluorophenyl)-2-methoxy-1-[(3S)-3-[4-(pyrrolidin-1-ylmethyl)-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one?
The InChIKey is FRBKMPGVLBGIBR-SBUREZEXSA-N. The full InChI is InChI=1S/C23H31FN4O2/c1-23(30-2,19-9-3-4-10-20(19)24)22(29)28-13-7-8-17(16-28)21-18(14-25-26-21)15-27-11-5-6-12-27/h3-4,9-10,14,17H,5-8,11-13,15-16H2,1-2H3,(H,25,26)/t17-,23-/m0/s1.
What are the key properties of (2S)-2-(2-fluorophenyl)-2-methoxy-1-[(3S)-3-[4-(pyrrolidin-1-ylmethyl)-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one?
(2S)-2-(2-fluorophenyl)-2-methoxy-1-[(3S)-3-[4-(pyrrolidin-1-ylmethyl)-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one has a molecular weight of 414.53 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-fluorophenyl)-2-methoxy-1-[(3S)-3-[4-(pyrrolidin-1-ylmethyl)-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 124729097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).