(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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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).