N-[5-[5-[(2S)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]-4-methoxybenzamide

C26H23F2N5O3 — CID 51136876

IUPACN-[5-[5-[(2S)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccc(-c3noc([C@@H]4CCCN4Cc4ccc(F)c(F)c4)n3)cn2)cc1
InChIInChI=1S/C26H23F2N5O3/c1-35-19-8-5-17(6-9-19)25(34)30-23-11-7-18(14-29-23)24-31-26(36-32-24)22-3-2-12-33(22)15-16-4-10-20(27)21(28)13-16/h4-11,13-14,22H,2-3,12,15H2,1H3,(H,29,30,34)/t22-/m0/s1
InChIKeyMHJQHZPXHLWJFT-QFIPXVFZSA-N
MW491.50 g/mol
LogP5.01
Rot. Bonds7

About N-[5-[5-[(2S)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]-4-methoxybenzamide

N-[5-[5-[(2S)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]-4-methoxybenzamide (PubChem CID 51136876) has the molecular formula C26H23F2N5O3 and a molecular weight of 491.50 g/mol. Its IUPAC name is N-[5-[5-[(2S)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[5-[5-[(2S)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]-4-methoxybenzamide
PubChem CID51136876
Molecular FormulaC26H23F2N5O3
Molecular Weight491.50 g/mol
Exact Mass491.18
IUPAC NameN-[5-[5-[(2S)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccc(-c3noc([C@@H]4CCCN4Cc4ccc(F)c(F)c4)n3)cn2)cc1
InChIInChI=1S/C26H23F2N5O3/c1-35-19-8-5-17(6-9-19)25(34)30-23-11-7-18(14-29-23)24-31-26(36-32-24)22-3-2-12-33(22)15-16-4-10-20(27)21(28)13-16/h4-11,13-14,22H,2-3,12,15H2,1H3,(H,29,30,34)/t22-/m0/s1
InChIKeyMHJQHZPXHLWJFT-QFIPXVFZSA-N
XLogP5.01
TPSA93.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.50
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-[5-[(2S)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]-4-methoxybenzamide?
The IUPAC name of N-[5-[5-[(2S)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]-4-methoxybenzamide (CID 51136876) is N-[5-[5-[(2S)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]-4-methoxybenzamide.
What is the SMILES notation for N-[5-[5-[(2S)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]-4-methoxybenzamide?
The canonical SMILES for N-[5-[5-[(2S)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]-4-methoxybenzamide is COc1ccc(C(=O)Nc2ccc(-c3noc([C@@H]4CCCN4Cc4ccc(F)c(F)c4)n3)cn2)cc1.
What is the InChIKey of N-[5-[5-[(2S)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]-4-methoxybenzamide?
The InChIKey is MHJQHZPXHLWJFT-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H23F2N5O3/c1-35-19-8-5-17(6-9-19)25(34)30-23-11-7-18(14-29-23)24-31-26(36-32-24)22-3-2-12-33(22)15-16-4-10-20(27)21(28)13-16/h4-11,13-14,22H,2-3,12,15H2,1H3,(H,29,30,34)/t22-/m0/s1.
What are the key properties of N-[5-[5-[(2S)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]-4-methoxybenzamide?
N-[5-[5-[(2S)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]-4-methoxybenzamide has a molecular weight of 491.50 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[5-[(2S)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]-4-methoxybenzamide is sourced from PubChem (CID 51136876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).