N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(2-hydroxyethyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-methylbenzamide

C26H25F2N3O5 — CID 169318972

IUPACN-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(2-hydroxyethyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-methylbenzamide
SMILESCOc1cc(F)c([C@@H]2CN(c3cccn(CCO)c3=O)C(=O)[C@H]2NC(=O)c2ccc(C)cc2)c(F)c1
InChIInChI=1S/C26H25F2N3O5/c1-15-5-7-16(8-6-15)24(33)29-23-18(22-19(27)12-17(36-2)13-20(22)28)14-31(26(23)35)21-4-3-9-30(10-11-32)25(21)34/h3-9,12-13,18,23,32H,10-11,14H2,1-2H3,(H,29,33)/t18-,23-/m0/s1
InChIKeyYOUGESGIFQSHBA-MBSDFSHPSA-N
MW497.50 g/mol
LogP2.36
Rot. Bonds7

About N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(2-hydroxyethyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-methylbenzamide

N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(2-hydroxyethyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-methylbenzamide (PubChem CID 169318972) has the molecular formula C26H25F2N3O5 and a molecular weight of 497.50 g/mol. Its IUPAC name is N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(2-hydroxyethyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(2-hydroxyethyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-methylbenzamide
PubChem CID169318972
Molecular FormulaC26H25F2N3O5
Molecular Weight497.50 g/mol
Exact Mass497.18
IUPAC NameN-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(2-hydroxyethyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-methylbenzamide
SMILESCOc1cc(F)c([C@@H]2CN(c3cccn(CCO)c3=O)C(=O)[C@H]2NC(=O)c2ccc(C)cc2)c(F)c1
InChIInChI=1S/C26H25F2N3O5/c1-15-5-7-16(8-6-15)24(33)29-23-18(22-19(27)12-17(36-2)13-20(22)28)14-31(26(23)35)21-4-3-9-30(10-11-32)25(21)34/h3-9,12-13,18,23,32H,10-11,14H2,1-2H3,(H,29,33)/t18-,23-/m0/s1
InChIKeyYOUGESGIFQSHBA-MBSDFSHPSA-N
XLogP2.36
TPSA100.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.50
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(2-hydroxyethyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-methylbenzamide?
The IUPAC name of N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(2-hydroxyethyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-methylbenzamide (CID 169318972) is N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(2-hydroxyethyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-methylbenzamide.
What is the SMILES notation for N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(2-hydroxyethyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-methylbenzamide?
The canonical SMILES for N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(2-hydroxyethyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-methylbenzamide is COc1cc(F)c([C@@H]2CN(c3cccn(CCO)c3=O)C(=O)[C@H]2NC(=O)c2ccc(C)cc2)c(F)c1.
What is the InChIKey of N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(2-hydroxyethyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-methylbenzamide?
The InChIKey is YOUGESGIFQSHBA-MBSDFSHPSA-N. The full InChI is InChI=1S/C26H25F2N3O5/c1-15-5-7-16(8-6-15)24(33)29-23-18(22-19(27)12-17(36-2)13-20(22)28)14-31(26(23)35)21-4-3-9-30(10-11-32)25(21)34/h3-9,12-13,18,23,32H,10-11,14H2,1-2H3,(H,29,33)/t18-,23-/m0/s1.
What are the key properties of N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(2-hydroxyethyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-methylbenzamide?
N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(2-hydroxyethyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-methylbenzamide has a molecular weight of 497.50 g/mol, XLogP of 2.36, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(2-hydroxyethyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-methylbenzamide is sourced from PubChem (CID 169318972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).