1-[(2S)-2-[5-[(4-fluorophenyl)methyl]-2-pyridinyl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)-2-methylpropan-1-one

C27H29FN2O2 — CID 92615659

IUPAC1-[(2S)-2-[5-[(4-fluorophenyl)methyl]-2-pyridinyl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)-2-methylpropan-1-one
SMILESCOc1ccc(C(C)(C)C(=O)N2CCC[C@H]2c2ccc(Cc3ccc(F)cc3)cn2)cc1
InChIInChI=1S/C27H29FN2O2/c1-27(2,21-9-13-23(32-3)14-10-21)26(31)30-16-4-5-25(30)24-15-8-20(18-29-24)17-19-6-11-22(28)12-7-19/h6-15,18,25H,4-5,16-17H2,1-3H3/t25-/m0/s1
InChIKeyUKSQRYQNPYINHD-VWLOTQADSA-N
MW432.54 g/mol
LogP5.46
Rot. Bonds6

About 1-[(2S)-2-[5-[(4-fluorophenyl)methyl]-2-pyridinyl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)-2-methylpropan-1-one

1-[(2S)-2-[5-[(4-fluorophenyl)methyl]-2-pyridinyl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)-2-methylpropan-1-one (PubChem CID 92615659) has the molecular formula C27H29FN2O2 and a molecular weight of 432.54 g/mol. Its IUPAC name is 1-[(2S)-2-[5-[(4-fluorophenyl)methyl]-2-pyridinyl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[(2S)-2-[5-[(4-fluorophenyl)methyl]-2-pyridinyl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)-2-methylpropan-1-one
PubChem CID92615659
Molecular FormulaC27H29FN2O2
Molecular Weight432.54 g/mol
Exact Mass432.22
IUPAC Name1-[(2S)-2-[5-[(4-fluorophenyl)methyl]-2-pyridinyl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)-2-methylpropan-1-one
SMILESCOc1ccc(C(C)(C)C(=O)N2CCC[C@H]2c2ccc(Cc3ccc(F)cc3)cn2)cc1
InChIInChI=1S/C27H29FN2O2/c1-27(2,21-9-13-23(32-3)14-10-21)26(31)30-16-4-5-25(30)24-15-8-20(18-29-24)17-19-6-11-22(28)12-7-19/h6-15,18,25H,4-5,16-17H2,1-3H3/t25-/m0/s1
InChIKeyUKSQRYQNPYINHD-VWLOTQADSA-N
XLogP5.46
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.54
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[5-[(4-fluorophenyl)methyl]-2-pyridinyl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)-2-methylpropan-1-one?
The IUPAC name of 1-[(2S)-2-[5-[(4-fluorophenyl)methyl]-2-pyridinyl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)-2-methylpropan-1-one (CID 92615659) is 1-[(2S)-2-[5-[(4-fluorophenyl)methyl]-2-pyridinyl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)-2-methylpropan-1-one.
What is the SMILES notation for 1-[(2S)-2-[5-[(4-fluorophenyl)methyl]-2-pyridinyl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)-2-methylpropan-1-one?
The canonical SMILES for 1-[(2S)-2-[5-[(4-fluorophenyl)methyl]-2-pyridinyl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)-2-methylpropan-1-one is COc1ccc(C(C)(C)C(=O)N2CCC[C@H]2c2ccc(Cc3ccc(F)cc3)cn2)cc1.
What is the InChIKey of 1-[(2S)-2-[5-[(4-fluorophenyl)methyl]-2-pyridinyl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)-2-methylpropan-1-one?
The InChIKey is UKSQRYQNPYINHD-VWLOTQADSA-N. The full InChI is InChI=1S/C27H29FN2O2/c1-27(2,21-9-13-23(32-3)14-10-21)26(31)30-16-4-5-25(30)24-15-8-20(18-29-24)17-19-6-11-22(28)12-7-19/h6-15,18,25H,4-5,16-17H2,1-3H3/t25-/m0/s1.
What are the key properties of 1-[(2S)-2-[5-[(4-fluorophenyl)methyl]-2-pyridinyl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)-2-methylpropan-1-one?
1-[(2S)-2-[5-[(4-fluorophenyl)methyl]-2-pyridinyl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)-2-methylpropan-1-one has a molecular weight of 432.54 g/mol, XLogP of 5.46, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[5-[(4-fluorophenyl)methyl]-2-pyridinyl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)-2-methylpropan-1-one is sourced from PubChem (CID 92615659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).