4-chloro-N-[(3S,4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3-fluoro-2-pyridinyl)-5-methyl-2-oxopyrrolidin-3-yl]benzamide

C24H19ClF3N3O3 — CID 169319531

IUPAC4-chloro-N-[(3S,4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3-fluoro-2-pyridinyl)-5-methyl-2-oxopyrrolidin-3-yl]benzamide
SMILESCOc1cc(F)c([C@H]2[C@H](NC(=O)c3ccc(Cl)cc3)C(=O)N(c3ncccc3F)[C@H]2C)c(F)c1
InChIInChI=1S/C24H19ClF3N3O3/c1-12-19(20-17(27)10-15(34-2)11-18(20)28)21(30-23(32)13-5-7-14(25)8-6-13)24(33)31(12)22-16(26)4-3-9-29-22/h3-12,19,21H,1-2H3,(H,30,32)/t12-,19-,21-/m0/s1
InChIKeyHLFFHYROIJDOQP-DRAMBROLSA-N
MW489.88 g/mol
LogP4.48
Rot. Bonds5

About 4-chloro-N-[(3S,4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3-fluoro-2-pyridinyl)-5-methyl-2-oxopyrrolidin-3-yl]benzamide

4-chloro-N-[(3S,4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3-fluoro-2-pyridinyl)-5-methyl-2-oxopyrrolidin-3-yl]benzamide (PubChem CID 169319531) has the molecular formula C24H19ClF3N3O3 and a molecular weight of 489.88 g/mol. Its IUPAC name is 4-chloro-N-[(3S,4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3-fluoro-2-pyridinyl)-5-methyl-2-oxopyrrolidin-3-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[(3S,4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3-fluoro-2-pyridinyl)-5-methyl-2-oxopyrrolidin-3-yl]benzamide
PubChem CID169319531
Molecular FormulaC24H19ClF3N3O3
Molecular Weight489.88 g/mol
Exact Mass489.11
IUPAC Name4-chloro-N-[(3S,4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3-fluoro-2-pyridinyl)-5-methyl-2-oxopyrrolidin-3-yl]benzamide
SMILESCOc1cc(F)c([C@H]2[C@H](NC(=O)c3ccc(Cl)cc3)C(=O)N(c3ncccc3F)[C@H]2C)c(F)c1
InChIInChI=1S/C24H19ClF3N3O3/c1-12-19(20-17(27)10-15(34-2)11-18(20)28)21(30-23(32)13-5-7-14(25)8-6-13)24(33)31(12)22-16(26)4-3-9-29-22/h3-12,19,21H,1-2H3,(H,30,32)/t12-,19-,21-/m0/s1
InChIKeyHLFFHYROIJDOQP-DRAMBROLSA-N
XLogP4.48
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.88
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(3S,4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3-fluoro-2-pyridinyl)-5-methyl-2-oxopyrrolidin-3-yl]benzamide?
The IUPAC name of 4-chloro-N-[(3S,4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3-fluoro-2-pyridinyl)-5-methyl-2-oxopyrrolidin-3-yl]benzamide (CID 169319531) is 4-chloro-N-[(3S,4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3-fluoro-2-pyridinyl)-5-methyl-2-oxopyrrolidin-3-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[(3S,4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3-fluoro-2-pyridinyl)-5-methyl-2-oxopyrrolidin-3-yl]benzamide?
The canonical SMILES for 4-chloro-N-[(3S,4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3-fluoro-2-pyridinyl)-5-methyl-2-oxopyrrolidin-3-yl]benzamide is COc1cc(F)c([C@H]2[C@H](NC(=O)c3ccc(Cl)cc3)C(=O)N(c3ncccc3F)[C@H]2C)c(F)c1.
What is the InChIKey of 4-chloro-N-[(3S,4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3-fluoro-2-pyridinyl)-5-methyl-2-oxopyrrolidin-3-yl]benzamide?
The InChIKey is HLFFHYROIJDOQP-DRAMBROLSA-N. The full InChI is InChI=1S/C24H19ClF3N3O3/c1-12-19(20-17(27)10-15(34-2)11-18(20)28)21(30-23(32)13-5-7-14(25)8-6-13)24(33)31(12)22-16(26)4-3-9-29-22/h3-12,19,21H,1-2H3,(H,30,32)/t12-,19-,21-/m0/s1.
What are the key properties of 4-chloro-N-[(3S,4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3-fluoro-2-pyridinyl)-5-methyl-2-oxopyrrolidin-3-yl]benzamide?
4-chloro-N-[(3S,4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3-fluoro-2-pyridinyl)-5-methyl-2-oxopyrrolidin-3-yl]benzamide has a molecular weight of 489.88 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(3S,4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3-fluoro-2-pyridinyl)-5-methyl-2-oxopyrrolidin-3-yl]benzamide is sourced from PubChem (CID 169319531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).