6-(2,2-difluoroethyl)-2-[2-methyl-3-[2-methyl-3-[6-(pyrrolidin-1-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]phenyl]phenyl]-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole

C39H40F2N6O — CID 155038141

IUPAC6-(2,2-difluoroethyl)-2-[2-methyl-3-[2-methyl-3-[6-(pyrrolidin-1-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]phenyl]phenyl]-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole
SMILESCc1c(-c2nc3ccc(CN4CCCC4)cn3n2)cccc1-c1cccc(-c2nc3cc(CN4CCCC4)c(CC(F)F)cc3o2)c1C
InChIInChI=1S/C39H40F2N6O/c1-25-30(9-7-11-32(25)38-43-37-14-13-27(23-47(37)44-38)22-45-15-3-4-16-45)31-10-8-12-33(26(31)2)39-42-34-19-29(24-46-17-5-6-18-46)28(21-36(40)41)20-35(34)48-39/h7-14,19-20,23,36H,3-6,15-18,21-22,24H2,1-2H3
InChIKeyPQFDPFNQZRHKLY-UHFFFAOYSA-N
MW646.79 g/mol
LogP8.49
Rot. Bonds9

About 6-(2,2-difluoroethyl)-2-[2-methyl-3-[2-methyl-3-[6-(pyrrolidin-1-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]phenyl]phenyl]-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole

6-(2,2-difluoroethyl)-2-[2-methyl-3-[2-methyl-3-[6-(pyrrolidin-1-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]phenyl]phenyl]-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole (PubChem CID 155038141) has the molecular formula C39H40F2N6O and a molecular weight of 646.79 g/mol. Its IUPAC name is 6-(2,2-difluoroethyl)-2-[2-methyl-3-[2-methyl-3-[6-(pyrrolidin-1-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]phenyl]phenyl]-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole.

Molecular Properties

Compound Name6-(2,2-difluoroethyl)-2-[2-methyl-3-[2-methyl-3-[6-(pyrrolidin-1-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]phenyl]phenyl]-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole
PubChem CID155038141
Molecular FormulaC39H40F2N6O
Molecular Weight646.79 g/mol
Exact Mass646.32
IUPAC Name6-(2,2-difluoroethyl)-2-[2-methyl-3-[2-methyl-3-[6-(pyrrolidin-1-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]phenyl]phenyl]-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole
SMILESCc1c(-c2nc3ccc(CN4CCCC4)cn3n2)cccc1-c1cccc(-c2nc3cc(CN4CCCC4)c(CC(F)F)cc3o2)c1C
InChIInChI=1S/C39H40F2N6O/c1-25-30(9-7-11-32(25)38-43-37-14-13-27(23-47(37)44-38)22-45-15-3-4-16-45)31-10-8-12-33(26(31)2)39-42-34-19-29(24-46-17-5-6-18-46)28(21-36(40)41)20-35(34)48-39/h7-14,19-20,23,36H,3-6,15-18,21-22,24H2,1-2H3
InChIKeyPQFDPFNQZRHKLY-UHFFFAOYSA-N
XLogP8.49
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.79
LogP ≤ 58.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 6-(2,2-difluoroethyl)-2-[2-methyl-3-[2-methyl-3-[6-(pyrrolidin-1-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]phenyl]phenyl]-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(2,2-difluoroethyl)-2-[2-methyl-3-[2-methyl-3-[6-(pyrrolidin-1-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]phenyl]phenyl]-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole?
The IUPAC name of 6-(2,2-difluoroethyl)-2-[2-methyl-3-[2-methyl-3-[6-(pyrrolidin-1-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]phenyl]phenyl]-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole (CID 155038141) is 6-(2,2-difluoroethyl)-2-[2-methyl-3-[2-methyl-3-[6-(pyrrolidin-1-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]phenyl]phenyl]-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole.
What is the SMILES notation for 6-(2,2-difluoroethyl)-2-[2-methyl-3-[2-methyl-3-[6-(pyrrolidin-1-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]phenyl]phenyl]-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole?
The canonical SMILES for 6-(2,2-difluoroethyl)-2-[2-methyl-3-[2-methyl-3-[6-(pyrrolidin-1-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]phenyl]phenyl]-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole is Cc1c(-c2nc3ccc(CN4CCCC4)cn3n2)cccc1-c1cccc(-c2nc3cc(CN4CCCC4)c(CC(F)F)cc3o2)c1C.
What is the InChIKey of 6-(2,2-difluoroethyl)-2-[2-methyl-3-[2-methyl-3-[6-(pyrrolidin-1-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]phenyl]phenyl]-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole?
The InChIKey is PQFDPFNQZRHKLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40F2N6O/c1-25-30(9-7-11-32(25)38-43-37-14-13-27(23-47(37)44-38)22-45-15-3-4-16-45)31-10-8-12-33(26(31)2)39-42-34-19-29(24-46-17-5-6-18-46)28(21-36(40)41)20-35(34)48-39/h7-14,19-20,23,36H,3-6,15-18,21-22,24H2,1-2H3.
What are the key properties of 6-(2,2-difluoroethyl)-2-[2-methyl-3-[2-methyl-3-[6-(pyrrolidin-1-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]phenyl]phenyl]-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole?
6-(2,2-difluoroethyl)-2-[2-methyl-3-[2-methyl-3-[6-(pyrrolidin-1-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]phenyl]phenyl]-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole has a molecular weight of 646.79 g/mol, XLogP of 8.49, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,2-difluoroethyl)-2-[2-methyl-3-[2-methyl-3-[6-(pyrrolidin-1-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]phenyl]phenyl]-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole is sourced from PubChem (CID 155038141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).