2-(4-fluorophenyl)-N-[4-[2-[4-(1-methylpiperidin-4-yl)oxy-2-methylsulfanylanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide

C33H33FN6O2S — CID 54770361

IUPAC2-(4-fluorophenyl)-N-[4-[2-[4-(1-methylpiperidin-4-yl)oxy-2-methylsulfanylanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide
SMILESCSc1cc(OC2CCN(C)CC2)ccc1Nc1nc2ccc(-c3ccc(NC(=O)Cc4ccc(F)cc4)cc3)cn2n1
InChIInChI=1S/C33H33FN6O2S/c1-39-17-15-27(16-18-39)42-28-12-13-29(30(20-28)43-2)36-33-37-31-14-7-24(21-40(31)38-33)23-5-10-26(11-6-23)35-32(41)19-22-3-8-25(34)9-4-22/h3-14,20-21,27H,15-19H2,1-2H3,(H,35,41)(H,36,38)
InChIKeyMKJXDVLFFRYVBQ-UHFFFAOYSA-N
MW596.73 g/mol
LogP6.66
Rot. Bonds9

About 2-(4-fluorophenyl)-N-[4-[2-[4-(1-methylpiperidin-4-yl)oxy-2-methylsulfanylanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide

2-(4-fluorophenyl)-N-[4-[2-[4-(1-methylpiperidin-4-yl)oxy-2-methylsulfanylanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide (PubChem CID 54770361) has the molecular formula C33H33FN6O2S and a molecular weight of 596.73 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-[4-[2-[4-(1-methylpiperidin-4-yl)oxy-2-methylsulfanylanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N-[4-[2-[4-(1-methylpiperidin-4-yl)oxy-2-methylsulfanylanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide
PubChem CID54770361
Molecular FormulaC33H33FN6O2S
Molecular Weight596.73 g/mol
Exact Mass596.24
IUPAC Name2-(4-fluorophenyl)-N-[4-[2-[4-(1-methylpiperidin-4-yl)oxy-2-methylsulfanylanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide
SMILESCSc1cc(OC2CCN(C)CC2)ccc1Nc1nc2ccc(-c3ccc(NC(=O)Cc4ccc(F)cc4)cc3)cn2n1
InChIInChI=1S/C33H33FN6O2S/c1-39-17-15-27(16-18-39)42-28-12-13-29(30(20-28)43-2)36-33-37-31-14-7-24(21-40(31)38-33)23-5-10-26(11-6-23)35-32(41)19-22-3-8-25(34)9-4-22/h3-14,20-21,27H,15-19H2,1-2H3,(H,35,41)(H,36,38)
InChIKeyMKJXDVLFFRYVBQ-UHFFFAOYSA-N
XLogP6.66
TPSA83.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.73
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-[4-[2-[4-(1-methylpiperidin-4-yl)oxy-2-methylsulfanylanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide?
The IUPAC name of 2-(4-fluorophenyl)-N-[4-[2-[4-(1-methylpiperidin-4-yl)oxy-2-methylsulfanylanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide (CID 54770361) is 2-(4-fluorophenyl)-N-[4-[2-[4-(1-methylpiperidin-4-yl)oxy-2-methylsulfanylanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide.
What is the SMILES notation for 2-(4-fluorophenyl)-N-[4-[2-[4-(1-methylpiperidin-4-yl)oxy-2-methylsulfanylanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide?
The canonical SMILES for 2-(4-fluorophenyl)-N-[4-[2-[4-(1-methylpiperidin-4-yl)oxy-2-methylsulfanylanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide is CSc1cc(OC2CCN(C)CC2)ccc1Nc1nc2ccc(-c3ccc(NC(=O)Cc4ccc(F)cc4)cc3)cn2n1.
What is the InChIKey of 2-(4-fluorophenyl)-N-[4-[2-[4-(1-methylpiperidin-4-yl)oxy-2-methylsulfanylanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide?
The InChIKey is MKJXDVLFFRYVBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33FN6O2S/c1-39-17-15-27(16-18-39)42-28-12-13-29(30(20-28)43-2)36-33-37-31-14-7-24(21-40(31)38-33)23-5-10-26(11-6-23)35-32(41)19-22-3-8-25(34)9-4-22/h3-14,20-21,27H,15-19H2,1-2H3,(H,35,41)(H,36,38).
What are the key properties of 2-(4-fluorophenyl)-N-[4-[2-[4-(1-methylpiperidin-4-yl)oxy-2-methylsulfanylanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide?
2-(4-fluorophenyl)-N-[4-[2-[4-(1-methylpiperidin-4-yl)oxy-2-methylsulfanylanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide has a molecular weight of 596.73 g/mol, XLogP of 6.66, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-N-[4-[2-[4-(1-methylpiperidin-4-yl)oxy-2-methylsulfanylanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide is sourced from PubChem (CID 54770361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).