6-(difluoromethyl)-4-(6-fluoro-3-methyl-2H-indazol-5-yl)-3-methyl-4,7-dihydro-[1,2]oxazolo[5,4-b]pyridine-5-carbonitrile

C17H12F3N5O — CID 135985996

IUPAC6-(difluoromethyl)-4-(6-fluoro-3-methyl-2H-indazol-5-yl)-3-methyl-4,7-dihydro-[1,2]oxazolo[5,4-b]pyridine-5-carbonitrile
SMILESCc1noc2c1C(c1cc3c(C)[nH]nc3cc1F)C(C#N)=C(C(F)F)N2
InChIInChI=1S/C17H12F3N5O/c1-6-8-3-9(11(18)4-12(8)24-23-6)14-10(5-21)15(16(19)20)22-17-13(14)7(2)25-26-17/h3-4,14,16,22H,1-2H3,(H,23,24)
InChIKeyPWIYSLHAUXGBGM-UHFFFAOYSA-N
MW359.31 g/mol
LogP3.91
Rot. Bonds2

About 6-(difluoromethyl)-4-(6-fluoro-3-methyl-2H-indazol-5-yl)-3-methyl-4,7-dihydro-[1,2]oxazolo[5,4-b]pyridine-5-carbonitrile

6-(difluoromethyl)-4-(6-fluoro-3-methyl-2H-indazol-5-yl)-3-methyl-4,7-dihydro-[1,2]oxazolo[5,4-b]pyridine-5-carbonitrile (PubChem CID 135985996) has the molecular formula C17H12F3N5O and a molecular weight of 359.31 g/mol. Its IUPAC name is 6-(difluoromethyl)-4-(6-fluoro-3-methyl-2H-indazol-5-yl)-3-methyl-4,7-dihydro-[1,2]oxazolo[5,4-b]pyridine-5-carbonitrile.

Molecular Properties

Compound Name6-(difluoromethyl)-4-(6-fluoro-3-methyl-2H-indazol-5-yl)-3-methyl-4,7-dihydro-[1,2]oxazolo[5,4-b]pyridine-5-carbonitrile
PubChem CID135985996
Molecular FormulaC17H12F3N5O
Molecular Weight359.31 g/mol
Exact Mass359.10
IUPAC Name6-(difluoromethyl)-4-(6-fluoro-3-methyl-2H-indazol-5-yl)-3-methyl-4,7-dihydro-[1,2]oxazolo[5,4-b]pyridine-5-carbonitrile
SMILESCc1noc2c1C(c1cc3c(C)[nH]nc3cc1F)C(C#N)=C(C(F)F)N2
InChIInChI=1S/C17H12F3N5O/c1-6-8-3-9(11(18)4-12(8)24-23-6)14-10(5-21)15(16(19)20)22-17-13(14)7(2)25-26-17/h3-4,14,16,22H,1-2H3,(H,23,24)
InChIKeyPWIYSLHAUXGBGM-UHFFFAOYSA-N
XLogP3.91
TPSA90.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.31
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(difluoromethyl)-4-(6-fluoro-3-methyl-2H-indazol-5-yl)-3-methyl-4,7-dihydro-[1,2]oxazolo[5,4-b]pyridine-5-carbonitrile?
The IUPAC name of 6-(difluoromethyl)-4-(6-fluoro-3-methyl-2H-indazol-5-yl)-3-methyl-4,7-dihydro-[1,2]oxazolo[5,4-b]pyridine-5-carbonitrile (CID 135985996) is 6-(difluoromethyl)-4-(6-fluoro-3-methyl-2H-indazol-5-yl)-3-methyl-4,7-dihydro-[1,2]oxazolo[5,4-b]pyridine-5-carbonitrile.
What is the SMILES notation for 6-(difluoromethyl)-4-(6-fluoro-3-methyl-2H-indazol-5-yl)-3-methyl-4,7-dihydro-[1,2]oxazolo[5,4-b]pyridine-5-carbonitrile?
The canonical SMILES for 6-(difluoromethyl)-4-(6-fluoro-3-methyl-2H-indazol-5-yl)-3-methyl-4,7-dihydro-[1,2]oxazolo[5,4-b]pyridine-5-carbonitrile is Cc1noc2c1C(c1cc3c(C)[nH]nc3cc1F)C(C#N)=C(C(F)F)N2.
What is the InChIKey of 6-(difluoromethyl)-4-(6-fluoro-3-methyl-2H-indazol-5-yl)-3-methyl-4,7-dihydro-[1,2]oxazolo[5,4-b]pyridine-5-carbonitrile?
The InChIKey is PWIYSLHAUXGBGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N5O/c1-6-8-3-9(11(18)4-12(8)24-23-6)14-10(5-21)15(16(19)20)22-17-13(14)7(2)25-26-17/h3-4,14,16,22H,1-2H3,(H,23,24).
What are the key properties of 6-(difluoromethyl)-4-(6-fluoro-3-methyl-2H-indazol-5-yl)-3-methyl-4,7-dihydro-[1,2]oxazolo[5,4-b]pyridine-5-carbonitrile?
6-(difluoromethyl)-4-(6-fluoro-3-methyl-2H-indazol-5-yl)-3-methyl-4,7-dihydro-[1,2]oxazolo[5,4-b]pyridine-5-carbonitrile has a molecular weight of 359.31 g/mol, XLogP of 3.91, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(difluoromethyl)-4-(6-fluoro-3-methyl-2H-indazol-5-yl)-3-methyl-4,7-dihydro-[1,2]oxazolo[5,4-b]pyridine-5-carbonitrile is sourced from PubChem (CID 135985996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).