5-(1-methylindol-5-yl)-2-[2-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-1,3-benzoxazole

C23H16F3N5O — CID 45278950

IUPAC5-(1-methylindol-5-yl)-2-[2-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-1,3-benzoxazole
SMILESCn1ccc2cc(-c3ccc4oc(N5Cc6cnc(C(F)(F)F)nc6C5)nc4c3)ccc21
InChIInChI=1S/C23H16F3N5O/c1-30-7-6-15-8-13(2-4-19(15)30)14-3-5-20-17(9-14)29-22(32-20)31-11-16-10-27-21(23(24,25)26)28-18(16)12-31/h2-10H,11-12H2,1H3
InChIKeyWFWWRPZILPEBJI-UHFFFAOYSA-N
MW435.41 g/mol
LogP5.32
Rot. Bonds2

About 5-(1-methylindol-5-yl)-2-[2-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-1,3-benzoxazole

5-(1-methylindol-5-yl)-2-[2-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-1,3-benzoxazole (PubChem CID 45278950) has the molecular formula C23H16F3N5O and a molecular weight of 435.41 g/mol. Its IUPAC name is 5-(1-methylindol-5-yl)-2-[2-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name5-(1-methylindol-5-yl)-2-[2-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-1,3-benzoxazole
PubChem CID45278950
Molecular FormulaC23H16F3N5O
Molecular Weight435.41 g/mol
Exact Mass435.13
IUPAC Name5-(1-methylindol-5-yl)-2-[2-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-1,3-benzoxazole
SMILESCn1ccc2cc(-c3ccc4oc(N5Cc6cnc(C(F)(F)F)nc6C5)nc4c3)ccc21
InChIInChI=1S/C23H16F3N5O/c1-30-7-6-15-8-13(2-4-19(15)30)14-3-5-20-17(9-14)29-22(32-20)31-11-16-10-27-21(23(24,25)26)28-18(16)12-31/h2-10H,11-12H2,1H3
InChIKeyWFWWRPZILPEBJI-UHFFFAOYSA-N
XLogP5.32
TPSA59.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.41
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(1-methylindol-5-yl)-2-[2-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-1,3-benzoxazole?
The IUPAC name of 5-(1-methylindol-5-yl)-2-[2-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-1,3-benzoxazole (CID 45278950) is 5-(1-methylindol-5-yl)-2-[2-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-1,3-benzoxazole.
What is the SMILES notation for 5-(1-methylindol-5-yl)-2-[2-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-1,3-benzoxazole?
The canonical SMILES for 5-(1-methylindol-5-yl)-2-[2-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-1,3-benzoxazole is Cn1ccc2cc(-c3ccc4oc(N5Cc6cnc(C(F)(F)F)nc6C5)nc4c3)ccc21.
What is the InChIKey of 5-(1-methylindol-5-yl)-2-[2-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-1,3-benzoxazole?
The InChIKey is WFWWRPZILPEBJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3N5O/c1-30-7-6-15-8-13(2-4-19(15)30)14-3-5-20-17(9-14)29-22(32-20)31-11-16-10-27-21(23(24,25)26)28-18(16)12-31/h2-10H,11-12H2,1H3.
What are the key properties of 5-(1-methylindol-5-yl)-2-[2-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-1,3-benzoxazole?
5-(1-methylindol-5-yl)-2-[2-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-1,3-benzoxazole has a molecular weight of 435.41 g/mol, XLogP of 5.32, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-methylindol-5-yl)-2-[2-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-1,3-benzoxazole is sourced from PubChem (CID 45278950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).