2-(difluoromethyl)-5-[3-fluoro-4-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole

C19H12F3N7O — CID 162443519

IUPAC2-(difluoromethyl)-5-[3-fluoro-4-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole
SMILESFc1cc(-c2nnc(C(F)F)o2)ccc1Cn1cc(-c2cnc3[nH]ccc3c2)nn1
InChIInChI=1S/C19H12F3N7O/c20-14-6-11(18-26-27-19(30-18)16(21)22)1-2-12(14)8-29-9-15(25-28-29)13-5-10-3-4-23-17(10)24-7-13/h1-7,9,16H,8H2,(H,23,24)
InChIKeyHSYLQPMXMYSXNO-UHFFFAOYSA-N
MW411.35 g/mol
LogP4.00
Rot. Bonds5

About 2-(difluoromethyl)-5-[3-fluoro-4-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole

2-(difluoromethyl)-5-[3-fluoro-4-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole (PubChem CID 162443519) has the molecular formula C19H12F3N7O and a molecular weight of 411.35 g/mol. Its IUPAC name is 2-(difluoromethyl)-5-[3-fluoro-4-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(difluoromethyl)-5-[3-fluoro-4-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole
PubChem CID162443519
Molecular FormulaC19H12F3N7O
Molecular Weight411.35 g/mol
Exact Mass411.11
IUPAC Name2-(difluoromethyl)-5-[3-fluoro-4-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole
SMILESFc1cc(-c2nnc(C(F)F)o2)ccc1Cn1cc(-c2cnc3[nH]ccc3c2)nn1
InChIInChI=1S/C19H12F3N7O/c20-14-6-11(18-26-27-19(30-18)16(21)22)1-2-12(14)8-29-9-15(25-28-29)13-5-10-3-4-23-17(10)24-7-13/h1-7,9,16H,8H2,(H,23,24)
InChIKeyHSYLQPMXMYSXNO-UHFFFAOYSA-N
XLogP4.00
TPSA98.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.35
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-5-[3-fluoro-4-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(difluoromethyl)-5-[3-fluoro-4-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole (CID 162443519) is 2-(difluoromethyl)-5-[3-fluoro-4-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(difluoromethyl)-5-[3-fluoro-4-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(difluoromethyl)-5-[3-fluoro-4-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole is Fc1cc(-c2nnc(C(F)F)o2)ccc1Cn1cc(-c2cnc3[nH]ccc3c2)nn1.
What is the InChIKey of 2-(difluoromethyl)-5-[3-fluoro-4-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole?
The InChIKey is HSYLQPMXMYSXNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F3N7O/c20-14-6-11(18-26-27-19(30-18)16(21)22)1-2-12(14)8-29-9-15(25-28-29)13-5-10-3-4-23-17(10)24-7-13/h1-7,9,16H,8H2,(H,23,24).
What are the key properties of 2-(difluoromethyl)-5-[3-fluoro-4-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole?
2-(difluoromethyl)-5-[3-fluoro-4-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole has a molecular weight of 411.35 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-5-[3-fluoro-4-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 162443519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).