15-[6-(difluoromethyl)-3-pyridinyl]-5-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one

C25H22F2N6O2 — CID 138458431

About 15-[6-(difluoromethyl)-3-pyridinyl]-5-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one

15-[6-(difluoromethyl)-3-pyridinyl]-5-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one (PubChem CID 138458431) has the molecular formula C25H22F2N6O2 and a molecular weight of 476.49 g/mol. Its IUPAC name is 15-[6-(difluoromethyl)-3-pyridinyl]-5-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one.

Molecular Properties

• Compound Name: 15-[6-(difluoromethyl)-3-pyridinyl]-5-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one
• PubChem CID: 138458431
• Molecular Formula: C25H22F2N6O2
• Molecular Weight: 476.49 g/mol
• Exact Mass: 476.18
• IUPAC Name: 15-[6-(difluoromethyl)-3-pyridinyl]-5-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one
• SMILES: Cc1nnc2n1CCCCOc1ccc(-c3ccc(C(F)F)nc3)cc1C(=O)Nc1cccc-2n1
• InChI: InChI=1S/C25H22F2N6O2/c1-15-31-32-24-20-5-4-6-22(29-20)30-25(34)18-13-16(17-7-9-19(23(26)27)28-14-17)8-10-21(18)35-12-3-2-11-33(15)24/h4-10,13-14,23H,2-3,11-12H2,1H3,(H,29,30,34)
• InChIKey: KFTZVFUOEXQLRZ-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 94.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.49
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 15-[6-(difluoromethyl)-3-pyridinyl]-5-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one?

The IUPAC name of 15-[6-(difluoromethyl)-3-pyridinyl]-5-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one (CID 138458431) is 15-[6-(difluoromethyl)-3-pyridinyl]-5-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one.

What is the SMILES notation for 15-[6-(difluoromethyl)-3-pyridinyl]-5-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one?

The canonical SMILES for 15-[6-(difluoromethyl)-3-pyridinyl]-5-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one is Cc1nnc2n1CCCCOc1ccc(-c3ccc(C(F)F)nc3)cc1C(=O)Nc1cccc-2n1.

What is the InChIKey of 15-[6-(difluoromethyl)-3-pyridinyl]-5-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one?

The InChIKey is KFTZVFUOEXQLRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N6O2/c1-15-31-32-24-20-5-4-6-22(29-20)30-25(34)18-13-16(17-7-9-19(23(26)27)28-14-17)8-10-21(18)35-12-3-2-11-33(15)24/h4-10,13-14,23H,2-3,11-12H2,1H3,(H,29,30,34).

What are the key properties of 15-[6-(difluoromethyl)-3-pyridinyl]-5-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one?

15-[6-(difluoromethyl)-3-pyridinyl]-5-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one has a molecular weight of 476.49 g/mol, XLogP of 5.07, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 15-[6-(difluoromethyl)-3-pyridinyl]-5-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one is sourced from PubChem (CID 138458431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).