N-methyl-N-(2-methyl-[1,3]oxazolo[4,5-b]pyridin-6-yl)-3-[7-oxo-3-(trifluoromethyl)-5,6-dihydro-4H-indazol-1-yl]benzamide

C23H18F3N5O3 — CID 164903165

IUPACN-methyl-N-(2-methyl-[1,3]oxazolo[4,5-b]pyridin-6-yl)-3-[7-oxo-3-(trifluoromethyl)-5,6-dihydro-4H-indazol-1-yl]benzamide
SMILESCc1nc2ncc(N(C)C(=O)c3cccc(-n4nc(C(F)(F)F)c5c4C(=O)CCC5)c3)cc2o1
InChIInChI=1S/C23H18F3N5O3/c1-12-28-21-18(34-12)10-15(11-27-21)30(2)22(33)13-5-3-6-14(9-13)31-19-16(7-4-8-17(19)32)20(29-31)23(24,25)26/h3,5-6,9-11H,4,7-8H2,1-2H3
InChIKeySMXKCRDMKYKRKG-UHFFFAOYSA-N
MW469.42 g/mol
LogP4.53
Rot. Bonds3

About N-methyl-N-(2-methyl-[1,3]oxazolo[4,5-b]pyridin-6-yl)-3-[7-oxo-3-(trifluoromethyl)-5,6-dihydro-4H-indazol-1-yl]benzamide

N-methyl-N-(2-methyl-[1,3]oxazolo[4,5-b]pyridin-6-yl)-3-[7-oxo-3-(trifluoromethyl)-5,6-dihydro-4H-indazol-1-yl]benzamide (PubChem CID 164903165) has the molecular formula C23H18F3N5O3 and a molecular weight of 469.42 g/mol. Its IUPAC name is N-methyl-N-(2-methyl-[1,3]oxazolo[4,5-b]pyridin-6-yl)-3-[7-oxo-3-(trifluoromethyl)-5,6-dihydro-4H-indazol-1-yl]benzamide.

Molecular Properties

Compound NameN-methyl-N-(2-methyl-[1,3]oxazolo[4,5-b]pyridin-6-yl)-3-[7-oxo-3-(trifluoromethyl)-5,6-dihydro-4H-indazol-1-yl]benzamide
PubChem CID164903165
Molecular FormulaC23H18F3N5O3
Molecular Weight469.42 g/mol
Exact Mass469.14
IUPAC NameN-methyl-N-(2-methyl-[1,3]oxazolo[4,5-b]pyridin-6-yl)-3-[7-oxo-3-(trifluoromethyl)-5,6-dihydro-4H-indazol-1-yl]benzamide
SMILESCc1nc2ncc(N(C)C(=O)c3cccc(-n4nc(C(F)(F)F)c5c4C(=O)CCC5)c3)cc2o1
InChIInChI=1S/C23H18F3N5O3/c1-12-28-21-18(34-12)10-15(11-27-21)30(2)22(33)13-5-3-6-14(9-13)31-19-16(7-4-8-17(19)32)20(29-31)23(24,25)26/h3,5-6,9-11H,4,7-8H2,1-2H3
InChIKeySMXKCRDMKYKRKG-UHFFFAOYSA-N
XLogP4.53
TPSA94.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.42
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(2-methyl-[1,3]oxazolo[4,5-b]pyridin-6-yl)-3-[7-oxo-3-(trifluoromethyl)-5,6-dihydro-4H-indazol-1-yl]benzamide?
The IUPAC name of N-methyl-N-(2-methyl-[1,3]oxazolo[4,5-b]pyridin-6-yl)-3-[7-oxo-3-(trifluoromethyl)-5,6-dihydro-4H-indazol-1-yl]benzamide (CID 164903165) is N-methyl-N-(2-methyl-[1,3]oxazolo[4,5-b]pyridin-6-yl)-3-[7-oxo-3-(trifluoromethyl)-5,6-dihydro-4H-indazol-1-yl]benzamide.
What is the SMILES notation for N-methyl-N-(2-methyl-[1,3]oxazolo[4,5-b]pyridin-6-yl)-3-[7-oxo-3-(trifluoromethyl)-5,6-dihydro-4H-indazol-1-yl]benzamide?
The canonical SMILES for N-methyl-N-(2-methyl-[1,3]oxazolo[4,5-b]pyridin-6-yl)-3-[7-oxo-3-(trifluoromethyl)-5,6-dihydro-4H-indazol-1-yl]benzamide is Cc1nc2ncc(N(C)C(=O)c3cccc(-n4nc(C(F)(F)F)c5c4C(=O)CCC5)c3)cc2o1.
What is the InChIKey of N-methyl-N-(2-methyl-[1,3]oxazolo[4,5-b]pyridin-6-yl)-3-[7-oxo-3-(trifluoromethyl)-5,6-dihydro-4H-indazol-1-yl]benzamide?
The InChIKey is SMXKCRDMKYKRKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N5O3/c1-12-28-21-18(34-12)10-15(11-27-21)30(2)22(33)13-5-3-6-14(9-13)31-19-16(7-4-8-17(19)32)20(29-31)23(24,25)26/h3,5-6,9-11H,4,7-8H2,1-2H3.
What are the key properties of N-methyl-N-(2-methyl-[1,3]oxazolo[4,5-b]pyridin-6-yl)-3-[7-oxo-3-(trifluoromethyl)-5,6-dihydro-4H-indazol-1-yl]benzamide?
N-methyl-N-(2-methyl-[1,3]oxazolo[4,5-b]pyridin-6-yl)-3-[7-oxo-3-(trifluoromethyl)-5,6-dihydro-4H-indazol-1-yl]benzamide has a molecular weight of 469.42 g/mol, XLogP of 4.53, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(2-methyl-[1,3]oxazolo[4,5-b]pyridin-6-yl)-3-[7-oxo-3-(trifluoromethyl)-5,6-dihydro-4H-indazol-1-yl]benzamide is sourced from PubChem (CID 164903165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).