5-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-6-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide

C26H25F3N8O2S — CID 45255704

IUPAC5-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-6-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide
SMILESCC(=O)Nc1ncc(-c2cn(-c3cc(C(=O)Nc4cc(CN5CCCC5)cc(C(F)(F)F)c4)cnc3C)nn2)s1
InChIInChI=1S/C26H25F3N8O2S/c1-15-22(37-14-21(34-35-37)23-12-31-25(40-23)32-16(2)38)9-18(11-30-15)24(39)33-20-8-17(13-36-5-3-4-6-36)7-19(10-20)26(27,28)29/h7-12,14H,3-6,13H2,1-2H3,(H,33,39)(H,31,32,38)
InChIKeyRHCYCNWMZJRVGI-UHFFFAOYSA-N
MW570.60 g/mol
LogP4.92
Rot. Bonds7

About 5-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-6-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide

5-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-6-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide (PubChem CID 45255704) has the molecular formula C26H25F3N8O2S and a molecular weight of 570.60 g/mol. Its IUPAC name is 5-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-6-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-6-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide
PubChem CID45255704
Molecular FormulaC26H25F3N8O2S
Molecular Weight570.60 g/mol
Exact Mass570.18
IUPAC Name5-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-6-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide
SMILESCC(=O)Nc1ncc(-c2cn(-c3cc(C(=O)Nc4cc(CN5CCCC5)cc(C(F)(F)F)c4)cnc3C)nn2)s1
InChIInChI=1S/C26H25F3N8O2S/c1-15-22(37-14-21(34-35-37)23-12-31-25(40-23)32-16(2)38)9-18(11-30-15)24(39)33-20-8-17(13-36-5-3-4-6-36)7-19(10-20)26(27,28)29/h7-12,14H,3-6,13H2,1-2H3,(H,33,39)(H,31,32,38)
InChIKeyRHCYCNWMZJRVGI-UHFFFAOYSA-N
XLogP4.92
TPSA117.93 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.60
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-6-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The IUPAC name of 5-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-6-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide (CID 45255704) is 5-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-6-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 5-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-6-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The canonical SMILES for 5-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-6-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide is CC(=O)Nc1ncc(-c2cn(-c3cc(C(=O)Nc4cc(CN5CCCC5)cc(C(F)(F)F)c4)cnc3C)nn2)s1.
What is the InChIKey of 5-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-6-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The InChIKey is RHCYCNWMZJRVGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N8O2S/c1-15-22(37-14-21(34-35-37)23-12-31-25(40-23)32-16(2)38)9-18(11-30-15)24(39)33-20-8-17(13-36-5-3-4-6-36)7-19(10-20)26(27,28)29/h7-12,14H,3-6,13H2,1-2H3,(H,33,39)(H,31,32,38).
What are the key properties of 5-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-6-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
5-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-6-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide has a molecular weight of 570.60 g/mol, XLogP of 4.92, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-6-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 45255704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).