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]-4-(trifluoromethoxy)benzamide

C26H20F5N5O4 — CID 169319332

IUPACN-[(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]-4-(trifluoromethoxy)benzamide
SMILESCOc1cc(F)c([C@@H]2CN(c3cccn4c(C)nnc34)C(=O)[C@H]2NC(=O)c2ccc(OC(F)(F)F)cc2)c(F)c1
InChIInChI=1S/C26H20F5N5O4/c1-13-33-34-23-20(4-3-9-35(13)23)36-12-17(21-18(27)10-16(39-2)11-19(21)28)22(25(36)38)32-24(37)14-5-7-15(8-6-14)40-26(29,30)31/h3-11,17,22H,12H2,1-2H3,(H,32,37)/t17-,22-/m0/s1
InChIKeyJWLBYOPXRLQVRI-JTSKRJEESA-N
MW561.47 g/mol
LogP4.15
Rot. Bonds6

About 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]-4-(trifluoromethoxy)benzamide

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]-4-(trifluoromethoxy)benzamide (PubChem CID 169319332) has the molecular formula C26H20F5N5O4 and a molecular weight of 561.47 g/mol. Its IUPAC name is 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]-4-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[(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]-4-(trifluoromethoxy)benzamide
PubChem CID169319332
Molecular FormulaC26H20F5N5O4
Molecular Weight561.47 g/mol
Exact Mass561.14
IUPAC NameN-[(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]-4-(trifluoromethoxy)benzamide
SMILESCOc1cc(F)c([C@@H]2CN(c3cccn4c(C)nnc34)C(=O)[C@H]2NC(=O)c2ccc(OC(F)(F)F)cc2)c(F)c1
InChIInChI=1S/C26H20F5N5O4/c1-13-33-34-23-20(4-3-9-35(13)23)36-12-17(21-18(27)10-16(39-2)11-19(21)28)22(25(36)38)32-24(37)14-5-7-15(8-6-14)40-26(29,30)31/h3-11,17,22H,12H2,1-2H3,(H,32,37)/t17-,22-/m0/s1
InChIKeyJWLBYOPXRLQVRI-JTSKRJEESA-N
XLogP4.15
TPSA98.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.47
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 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]-4-(trifluoromethoxy)benzamide?
The IUPAC name of 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]-4-(trifluoromethoxy)benzamide (CID 169319332) is 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]-4-(trifluoromethoxy)benzamide.
What is the SMILES notation for 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]-4-(trifluoromethoxy)benzamide?
The canonical SMILES for 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]-4-(trifluoromethoxy)benzamide is COc1cc(F)c([C@@H]2CN(c3cccn4c(C)nnc34)C(=O)[C@H]2NC(=O)c2ccc(OC(F)(F)F)cc2)c(F)c1.
What is the InChIKey of 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]-4-(trifluoromethoxy)benzamide?
The InChIKey is JWLBYOPXRLQVRI-JTSKRJEESA-N. The full InChI is InChI=1S/C26H20F5N5O4/c1-13-33-34-23-20(4-3-9-35(13)23)36-12-17(21-18(27)10-16(39-2)11-19(21)28)22(25(36)38)32-24(37)14-5-7-15(8-6-14)40-26(29,30)31/h3-11,17,22H,12H2,1-2H3,(H,32,37)/t17-,22-/m0/s1.
What are the key properties of 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]-4-(trifluoromethoxy)benzamide?
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]-4-(trifluoromethoxy)benzamide has a molecular weight of 561.47 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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]-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 169319332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).