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

C24H19ClF3N3O3 — CID 169319436

IUPAC4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3-fluoro-6-methyl-2-pyridinyl)-2-oxopyrrolidin-3-yl]benzamide
SMILESCOc1cc(F)c([C@@H]2CN(c3nc(C)ccc3F)C(=O)[C@H]2NC(=O)c2ccc(Cl)cc2)c(F)c1
InChIInChI=1S/C24H19ClF3N3O3/c1-12-3-8-17(26)22(29-12)31-11-16(20-18(27)9-15(34-2)10-19(20)28)21(24(31)33)30-23(32)13-4-6-14(25)7-5-13/h3-10,16,21H,11H2,1-2H3,(H,30,32)/t16-,21-/m0/s1
InChIKeyOBSSGMNOQAWGDF-KKSFZXQISA-N
MW489.88 g/mol
LogP4.40
Rot. Bonds5

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

4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3-fluoro-6-methyl-2-pyridinyl)-2-oxopyrrolidin-3-yl]benzamide (PubChem CID 169319436) has the molecular formula C24H19ClF3N3O3 and a molecular weight of 489.88 g/mol. Its IUPAC name is 4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3-fluoro-6-methyl-2-pyridinyl)-2-oxopyrrolidin-3-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3-fluoro-6-methyl-2-pyridinyl)-2-oxopyrrolidin-3-yl]benzamide
PubChem CID169319436
Molecular FormulaC24H19ClF3N3O3
Molecular Weight489.88 g/mol
Exact Mass489.11
IUPAC Name4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3-fluoro-6-methyl-2-pyridinyl)-2-oxopyrrolidin-3-yl]benzamide
SMILESCOc1cc(F)c([C@@H]2CN(c3nc(C)ccc3F)C(=O)[C@H]2NC(=O)c2ccc(Cl)cc2)c(F)c1
InChIInChI=1S/C24H19ClF3N3O3/c1-12-3-8-17(26)22(29-12)31-11-16(20-18(27)9-15(34-2)10-19(20)28)21(24(31)33)30-23(32)13-4-6-14(25)7-5-13/h3-10,16,21H,11H2,1-2H3,(H,30,32)/t16-,21-/m0/s1
InChIKeyOBSSGMNOQAWGDF-KKSFZXQISA-N
XLogP4.40
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 ≤ 54.40
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,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3-fluoro-6-methyl-2-pyridinyl)-2-oxopyrrolidin-3-yl]benzamide?
The IUPAC name of 4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3-fluoro-6-methyl-2-pyridinyl)-2-oxopyrrolidin-3-yl]benzamide (CID 169319436) is 4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3-fluoro-6-methyl-2-pyridinyl)-2-oxopyrrolidin-3-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3-fluoro-6-methyl-2-pyridinyl)-2-oxopyrrolidin-3-yl]benzamide?
The canonical SMILES for 4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3-fluoro-6-methyl-2-pyridinyl)-2-oxopyrrolidin-3-yl]benzamide is COc1cc(F)c([C@@H]2CN(c3nc(C)ccc3F)C(=O)[C@H]2NC(=O)c2ccc(Cl)cc2)c(F)c1.
What is the InChIKey of 4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3-fluoro-6-methyl-2-pyridinyl)-2-oxopyrrolidin-3-yl]benzamide?
The InChIKey is OBSSGMNOQAWGDF-KKSFZXQISA-N. The full InChI is InChI=1S/C24H19ClF3N3O3/c1-12-3-8-17(26)22(29-12)31-11-16(20-18(27)9-15(34-2)10-19(20)28)21(24(31)33)30-23(32)13-4-6-14(25)7-5-13/h3-10,16,21H,11H2,1-2H3,(H,30,32)/t16-,21-/m0/s1.
What are the key properties of 4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3-fluoro-6-methyl-2-pyridinyl)-2-oxopyrrolidin-3-yl]benzamide?
4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3-fluoro-6-methyl-2-pyridinyl)-2-oxopyrrolidin-3-yl]benzamide has a molecular weight of 489.88 g/mol, XLogP of 4.40, 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,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3-fluoro-6-methyl-2-pyridinyl)-2-oxopyrrolidin-3-yl]benzamide is sourced from PubChem (CID 169319436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).