4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-2-oxopyrrolidin-3-yl]benzamide

C25H20ClF2N5O3 — CID 169319204

IUPAC4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-2-oxopyrrolidin-3-yl]benzamide
SMILESCOc1cc(F)c([C@@H]2CN(c3cccn4c(C)nnc34)C(=O)[C@H]2NC(=O)c2ccc(Cl)cc2)c(F)c1
InChIInChI=1S/C25H20ClF2N5O3/c1-13-30-31-23-20(4-3-9-32(13)23)33-12-17(21-18(27)10-16(36-2)11-19(21)28)22(25(33)35)29-24(34)14-5-7-15(26)8-6-14/h3-11,17,22H,12H2,1-2H3,(H,29,34)/t17-,22-/m0/s1
InChIKeyGXFOBPLZMHDJCB-JTSKRJEESA-N
MW511.92 g/mol
LogP3.91
Rot. Bonds5

About 4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-2-oxopyrrolidin-3-yl]benzamide

4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-2-oxopyrrolidin-3-yl]benzamide (PubChem CID 169319204) has the molecular formula C25H20ClF2N5O3 and a molecular weight of 511.92 g/mol. Its IUPAC name is 4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-2-oxopyrrolidin-3-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-2-oxopyrrolidin-3-yl]benzamide
PubChem CID169319204
Molecular FormulaC25H20ClF2N5O3
Molecular Weight511.92 g/mol
Exact Mass511.12
IUPAC Name4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-2-oxopyrrolidin-3-yl]benzamide
SMILESCOc1cc(F)c([C@@H]2CN(c3cccn4c(C)nnc34)C(=O)[C@H]2NC(=O)c2ccc(Cl)cc2)c(F)c1
InChIInChI=1S/C25H20ClF2N5O3/c1-13-30-31-23-20(4-3-9-32(13)23)33-12-17(21-18(27)10-16(36-2)11-19(21)28)22(25(33)35)29-24(34)14-5-7-15(26)8-6-14/h3-11,17,22H,12H2,1-2H3,(H,29,34)/t17-,22-/m0/s1
InChIKeyGXFOBPLZMHDJCB-JTSKRJEESA-N
XLogP3.91
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.92
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-2-oxopyrrolidin-3-yl]benzamide with MolForge

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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-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-2-oxopyrrolidin-3-yl]benzamide?
The IUPAC name of 4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-2-oxopyrrolidin-3-yl]benzamide (CID 169319204) is 4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-2-oxopyrrolidin-3-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-2-oxopyrrolidin-3-yl]benzamide?
The canonical SMILES for 4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-2-oxopyrrolidin-3-yl]benzamide is COc1cc(F)c([C@@H]2CN(c3cccn4c(C)nnc34)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-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-2-oxopyrrolidin-3-yl]benzamide?
The InChIKey is GXFOBPLZMHDJCB-JTSKRJEESA-N. The full InChI is InChI=1S/C25H20ClF2N5O3/c1-13-30-31-23-20(4-3-9-32(13)23)33-12-17(21-18(27)10-16(36-2)11-19(21)28)22(25(33)35)29-24(34)14-5-7-15(26)8-6-14/h3-11,17,22H,12H2,1-2H3,(H,29,34)/t17-,22-/m0/s1.
What are the key properties of 4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-2-oxopyrrolidin-3-yl]benzamide?
4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-2-oxopyrrolidin-3-yl]benzamide has a molecular weight of 511.92 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 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-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-2-oxopyrrolidin-3-yl]benzamide is sourced from PubChem (CID 169319204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).