5-[3-[3,3-difluoro-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-2-(morpholin-4-ylmethyl)-7-(trifluoromethyl)-3H-imidazo[4,5-c]pyridin-4-one

C25H24F5N7O2 — CID 170737034

IUPAC5-[3-[3,3-difluoro-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-2-(morpholin-4-ylmethyl)-7-(trifluoromethyl)-3H-imidazo[4,5-c]pyridin-4-one
SMILESCn1cnnc1C1(c2cccc(-n3cc(C(F)(F)F)c4nc(CN5CCOCC5)[nH]c4c3=O)c2)CC(F)(F)C1
InChIInChI=1S/C25H24F5N7O2/c1-35-14-31-34-22(35)23(12-24(26,27)13-23)15-3-2-4-16(9-15)37-10-17(25(28,29)30)19-20(21(37)38)33-18(32-19)11-36-5-7-39-8-6-36/h2-4,9-10,14H,5-8,11-13H2,1H3,(H,32,33)
InChIKeyIXATWKIFKSGBHA-UHFFFAOYSA-N
MW549.50 g/mol
LogP3.41
Rot. Bonds5

About 5-[3-[3,3-difluoro-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-2-(morpholin-4-ylmethyl)-7-(trifluoromethyl)-3H-imidazo[4,5-c]pyridin-4-one

5-[3-[3,3-difluoro-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-2-(morpholin-4-ylmethyl)-7-(trifluoromethyl)-3H-imidazo[4,5-c]pyridin-4-one (PubChem CID 170737034) has the molecular formula C25H24F5N7O2 and a molecular weight of 549.50 g/mol. Its IUPAC name is 5-[3-[3,3-difluoro-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-2-(morpholin-4-ylmethyl)-7-(trifluoromethyl)-3H-imidazo[4,5-c]pyridin-4-one.

Molecular Properties

Compound Name5-[3-[3,3-difluoro-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-2-(morpholin-4-ylmethyl)-7-(trifluoromethyl)-3H-imidazo[4,5-c]pyridin-4-one
PubChem CID170737034
Molecular FormulaC25H24F5N7O2
Molecular Weight549.50 g/mol
Exact Mass549.19
IUPAC Name5-[3-[3,3-difluoro-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-2-(morpholin-4-ylmethyl)-7-(trifluoromethyl)-3H-imidazo[4,5-c]pyridin-4-one
SMILESCn1cnnc1C1(c2cccc(-n3cc(C(F)(F)F)c4nc(CN5CCOCC5)[nH]c4c3=O)c2)CC(F)(F)C1
InChIInChI=1S/C25H24F5N7O2/c1-35-14-31-34-22(35)23(12-24(26,27)13-23)15-3-2-4-16(9-15)37-10-17(25(28,29)30)19-20(21(37)38)33-18(32-19)11-36-5-7-39-8-6-36/h2-4,9-10,14H,5-8,11-13H2,1H3,(H,32,33)
InChIKeyIXATWKIFKSGBHA-UHFFFAOYSA-N
XLogP3.41
TPSA93.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.50
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-[3-[3,3-difluoro-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-2-(morpholin-4-ylmethyl)-7-(trifluoromethyl)-3H-imidazo[4,5-c]pyridin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[3,3-difluoro-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-2-(morpholin-4-ylmethyl)-7-(trifluoromethyl)-3H-imidazo[4,5-c]pyridin-4-one?
The IUPAC name of 5-[3-[3,3-difluoro-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-2-(morpholin-4-ylmethyl)-7-(trifluoromethyl)-3H-imidazo[4,5-c]pyridin-4-one (CID 170737034) is 5-[3-[3,3-difluoro-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-2-(morpholin-4-ylmethyl)-7-(trifluoromethyl)-3H-imidazo[4,5-c]pyridin-4-one.
What is the SMILES notation for 5-[3-[3,3-difluoro-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-2-(morpholin-4-ylmethyl)-7-(trifluoromethyl)-3H-imidazo[4,5-c]pyridin-4-one?
The canonical SMILES for 5-[3-[3,3-difluoro-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-2-(morpholin-4-ylmethyl)-7-(trifluoromethyl)-3H-imidazo[4,5-c]pyridin-4-one is Cn1cnnc1C1(c2cccc(-n3cc(C(F)(F)F)c4nc(CN5CCOCC5)[nH]c4c3=O)c2)CC(F)(F)C1.
What is the InChIKey of 5-[3-[3,3-difluoro-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-2-(morpholin-4-ylmethyl)-7-(trifluoromethyl)-3H-imidazo[4,5-c]pyridin-4-one?
The InChIKey is IXATWKIFKSGBHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F5N7O2/c1-35-14-31-34-22(35)23(12-24(26,27)13-23)15-3-2-4-16(9-15)37-10-17(25(28,29)30)19-20(21(37)38)33-18(32-19)11-36-5-7-39-8-6-36/h2-4,9-10,14H,5-8,11-13H2,1H3,(H,32,33).
What are the key properties of 5-[3-[3,3-difluoro-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-2-(morpholin-4-ylmethyl)-7-(trifluoromethyl)-3H-imidazo[4,5-c]pyridin-4-one?
5-[3-[3,3-difluoro-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-2-(morpholin-4-ylmethyl)-7-(trifluoromethyl)-3H-imidazo[4,5-c]pyridin-4-one has a molecular weight of 549.50 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[3,3-difluoro-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-2-(morpholin-4-ylmethyl)-7-(trifluoromethyl)-3H-imidazo[4,5-c]pyridin-4-one is sourced from PubChem (CID 170737034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).