7-[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-4-pyrimidin-2-yl-2,3-dihydro-1,4-benzoxazine

C23H19F3N6O — CID 66790488

IUPAC7-[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-4-pyrimidin-2-yl-2,3-dihydro-1,4-benzoxazine
SMILESFC(F)(F)c1c(-c2ccc3c(c2)OCCN3c2ncccn2)ccn2c(CC3CC3)nnc12
InChIInChI=1S/C23H19F3N6O/c24-23(25,26)20-16(6-9-32-19(12-14-2-3-14)29-30-21(20)32)15-4-5-17-18(13-15)33-11-10-31(17)22-27-7-1-8-28-22/h1,4-9,13-14H,2-3,10-12H2
InChIKeyHOSQOWYWZOPRBF-UHFFFAOYSA-N
MW452.44 g/mol
LogP4.69
Rot. Bonds4

About 7-[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-4-pyrimidin-2-yl-2,3-dihydro-1,4-benzoxazine

7-[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-4-pyrimidin-2-yl-2,3-dihydro-1,4-benzoxazine (PubChem CID 66790488) has the molecular formula C23H19F3N6O and a molecular weight of 452.44 g/mol. Its IUPAC name is 7-[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-4-pyrimidin-2-yl-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name7-[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-4-pyrimidin-2-yl-2,3-dihydro-1,4-benzoxazine
PubChem CID66790488
Molecular FormulaC23H19F3N6O
Molecular Weight452.44 g/mol
Exact Mass452.16
IUPAC Name7-[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-4-pyrimidin-2-yl-2,3-dihydro-1,4-benzoxazine
SMILESFC(F)(F)c1c(-c2ccc3c(c2)OCCN3c2ncccn2)ccn2c(CC3CC3)nnc12
InChIInChI=1S/C23H19F3N6O/c24-23(25,26)20-16(6-9-32-19(12-14-2-3-14)29-30-21(20)32)15-4-5-17-18(13-15)33-11-10-31(17)22-27-7-1-8-28-22/h1,4-9,13-14H,2-3,10-12H2
InChIKeyHOSQOWYWZOPRBF-UHFFFAOYSA-N
XLogP4.69
TPSA68.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.44
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 7-[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-4-pyrimidin-2-yl-2,3-dihydro-1,4-benzoxazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-4-pyrimidin-2-yl-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 7-[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-4-pyrimidin-2-yl-2,3-dihydro-1,4-benzoxazine (CID 66790488) is 7-[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-4-pyrimidin-2-yl-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for 7-[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-4-pyrimidin-2-yl-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 7-[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-4-pyrimidin-2-yl-2,3-dihydro-1,4-benzoxazine is FC(F)(F)c1c(-c2ccc3c(c2)OCCN3c2ncccn2)ccn2c(CC3CC3)nnc12.
What is the InChIKey of 7-[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-4-pyrimidin-2-yl-2,3-dihydro-1,4-benzoxazine?
The InChIKey is HOSQOWYWZOPRBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N6O/c24-23(25,26)20-16(6-9-32-19(12-14-2-3-14)29-30-21(20)32)15-4-5-17-18(13-15)33-11-10-31(17)22-27-7-1-8-28-22/h1,4-9,13-14H,2-3,10-12H2.
What are the key properties of 7-[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-4-pyrimidin-2-yl-2,3-dihydro-1,4-benzoxazine?
7-[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-4-pyrimidin-2-yl-2,3-dihydro-1,4-benzoxazine has a molecular weight of 452.44 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-4-pyrimidin-2-yl-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 66790488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).