[(2R)-2-[5-(difluoromethyl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octa-1(7),5-dien-8-yl]-(2-methyl-1,3-benzoxazol-5-yl)methanone

C22H18F2N6O2 — CID 163751017

IUPAC[(2R)-2-[5-(difluoromethyl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octa-1(7),5-dien-8-yl]-(2-methyl-1,3-benzoxazol-5-yl)methanone
SMILESCc1nc2cc(C(=O)n3c4ccc3[C@@H](C3CC(C(F)F)=Nc5ncnn53)CC4)ccc2o1
InChIInChI=1S/C22H18F2N6O2/c1-11-27-15-8-12(2-7-19(15)32-11)21(31)29-13-3-5-14(17(29)6-4-13)18-9-16(20(23)24)28-22-25-10-26-30(18)22/h2,4,6-8,10,14,18,20H,3,5,9H2,1H3/t14-,18?/m0/s1
InChIKeyLPYXNCZRJZIORD-PIVQAISJSA-N
MW436.42 g/mol
LogP4.23
Rot. Bonds3

About [(2R)-2-[5-(difluoromethyl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octa-1(7),5-dien-8-yl]-(2-methyl-1,3-benzoxazol-5-yl)methanone

[(2R)-2-[5-(difluoromethyl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octa-1(7),5-dien-8-yl]-(2-methyl-1,3-benzoxazol-5-yl)methanone (PubChem CID 163751017) has the molecular formula C22H18F2N6O2 and a molecular weight of 436.42 g/mol. Its IUPAC name is [(2R)-2-[5-(difluoromethyl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octa-1(7),5-dien-8-yl]-(2-methyl-1,3-benzoxazol-5-yl)methanone.

Molecular Properties

Compound Name[(2R)-2-[5-(difluoromethyl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octa-1(7),5-dien-8-yl]-(2-methyl-1,3-benzoxazol-5-yl)methanone
PubChem CID163751017
Molecular FormulaC22H18F2N6O2
Molecular Weight436.42 g/mol
Exact Mass436.15
IUPAC Name[(2R)-2-[5-(difluoromethyl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octa-1(7),5-dien-8-yl]-(2-methyl-1,3-benzoxazol-5-yl)methanone
SMILESCc1nc2cc(C(=O)n3c4ccc3[C@@H](C3CC(C(F)F)=Nc5ncnn53)CC4)ccc2o1
InChIInChI=1S/C22H18F2N6O2/c1-11-27-15-8-12(2-7-19(15)32-11)21(31)29-13-3-5-14(17(29)6-4-13)18-9-16(20(23)24)28-22-25-10-26-30(18)22/h2,4,6-8,10,14,18,20H,3,5,9H2,1H3/t14-,18?/m0/s1
InChIKeyLPYXNCZRJZIORD-PIVQAISJSA-N
XLogP4.23
TPSA91.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.42
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [(2R)-2-[5-(difluoromethyl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octa-1(7),5-dien-8-yl]-(2-methyl-1,3-benzoxazol-5-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[5-(difluoromethyl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octa-1(7),5-dien-8-yl]-(2-methyl-1,3-benzoxazol-5-yl)methanone?
The IUPAC name of [(2R)-2-[5-(difluoromethyl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octa-1(7),5-dien-8-yl]-(2-methyl-1,3-benzoxazol-5-yl)methanone (CID 163751017) is [(2R)-2-[5-(difluoromethyl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octa-1(7),5-dien-8-yl]-(2-methyl-1,3-benzoxazol-5-yl)methanone.
What is the SMILES notation for [(2R)-2-[5-(difluoromethyl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octa-1(7),5-dien-8-yl]-(2-methyl-1,3-benzoxazol-5-yl)methanone?
The canonical SMILES for [(2R)-2-[5-(difluoromethyl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octa-1(7),5-dien-8-yl]-(2-methyl-1,3-benzoxazol-5-yl)methanone is Cc1nc2cc(C(=O)n3c4ccc3[C@@H](C3CC(C(F)F)=Nc5ncnn53)CC4)ccc2o1.
What is the InChIKey of [(2R)-2-[5-(difluoromethyl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octa-1(7),5-dien-8-yl]-(2-methyl-1,3-benzoxazol-5-yl)methanone?
The InChIKey is LPYXNCZRJZIORD-PIVQAISJSA-N. The full InChI is InChI=1S/C22H18F2N6O2/c1-11-27-15-8-12(2-7-19(15)32-11)21(31)29-13-3-5-14(17(29)6-4-13)18-9-16(20(23)24)28-22-25-10-26-30(18)22/h2,4,6-8,10,14,18,20H,3,5,9H2,1H3/t14-,18?/m0/s1.
What are the key properties of [(2R)-2-[5-(difluoromethyl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octa-1(7),5-dien-8-yl]-(2-methyl-1,3-benzoxazol-5-yl)methanone?
[(2R)-2-[5-(difluoromethyl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octa-1(7),5-dien-8-yl]-(2-methyl-1,3-benzoxazol-5-yl)methanone has a molecular weight of 436.42 g/mol, XLogP of 4.23, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[5-(difluoromethyl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octa-1(7),5-dien-8-yl]-(2-methyl-1,3-benzoxazol-5-yl)methanone is sourced from PubChem (CID 163751017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).