3-[(1R,11R)-18-(difluoromethoxy)-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]-5,6-dihydropyrrolo[3,4-b]pyridin-7-one

C26H21F2N5O2 — CID 171839632

About 3-[(1R,11R)-18-(difluoromethoxy)-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]-5,6-dihydropyrrolo[3,4-b]pyridin-7-one

3-[(1R,11R)-18-(difluoromethoxy)-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]-5,6-dihydropyrrolo[3,4-b]pyridin-7-one (PubChem CID 171839632) has the molecular formula C26H21F2N5O2 and a molecular weight of 473.48 g/mol. Its IUPAC name is 3-[(1R,11R)-18-(difluoromethoxy)-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]-5,6-dihydropyrrolo[3,4-b]pyridin-7-one.

Molecular Properties

• Compound Name: 3-[(1R,11R)-18-(difluoromethoxy)-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]-5,6-dihydropyrrolo[3,4-b]pyridin-7-one
• PubChem CID: 171839632
• Molecular Formula: C26H21F2N5O2
• Molecular Weight: 473.48 g/mol
• Exact Mass: 473.17
• IUPAC Name: 3-[(1R,11R)-18-(difluoromethoxy)-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]-5,6-dihydropyrrolo[3,4-b]pyridin-7-one
• SMILES: CN1Cc2cccc(OC(F)F)c2[C@H]2C[C@@H]1c1nc3ccc(-c4cnc5c(c4)CNC5=O)cc3n12
• InChI: InChI=1S/C26H21F2N5O2/c1-32-12-14-3-2-4-21(35-26(27)28)22(14)19-9-20(32)24-31-17-6-5-13(8-18(17)33(19)24)15-7-16-11-30-25(34)23(16)29-10-15/h2-8,10,19-20,26H,9,11-12H2,1H3,(H,30,34)/t19-,20-/m1/s1
• InChIKey: GUFKTMRJDGTRET-WOJBJXKFSA-N
• XLogP: 4.42
• TPSA: 72.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.48
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,11R)-18-(difluoromethoxy)-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]-5,6-dihydropyrrolo[3,4-b]pyridin-7-one?

The IUPAC name of 3-[(1R,11R)-18-(difluoromethoxy)-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]-5,6-dihydropyrrolo[3,4-b]pyridin-7-one (CID 171839632) is 3-[(1R,11R)-18-(difluoromethoxy)-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]-5,6-dihydropyrrolo[3,4-b]pyridin-7-one.

What is the SMILES notation for 3-[(1R,11R)-18-(difluoromethoxy)-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]-5,6-dihydropyrrolo[3,4-b]pyridin-7-one?

The canonical SMILES for 3-[(1R,11R)-18-(difluoromethoxy)-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]-5,6-dihydropyrrolo[3,4-b]pyridin-7-one is CN1Cc2cccc(OC(F)F)c2[C@H]2C[C@@H]1c1nc3ccc(-c4cnc5c(c4)CNC5=O)cc3n12.

What is the InChIKey of 3-[(1R,11R)-18-(difluoromethoxy)-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]-5,6-dihydropyrrolo[3,4-b]pyridin-7-one?

The InChIKey is GUFKTMRJDGTRET-WOJBJXKFSA-N. The full InChI is InChI=1S/C26H21F2N5O2/c1-32-12-14-3-2-4-21(35-26(27)28)22(14)19-9-20(32)24-31-17-6-5-13(8-18(17)33(19)24)15-7-16-11-30-25(34)23(16)29-10-15/h2-8,10,19-20,26H,9,11-12H2,1H3,(H,30,34)/t19-,20-/m1/s1.

What are the key properties of 3-[(1R,11R)-18-(difluoromethoxy)-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]-5,6-dihydropyrrolo[3,4-b]pyridin-7-one?

3-[(1R,11R)-18-(difluoromethoxy)-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]-5,6-dihydropyrrolo[3,4-b]pyridin-7-one has a molecular weight of 473.48 g/mol, XLogP of 4.42, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R,11R)-18-(difluoromethoxy)-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]-5,6-dihydropyrrolo[3,4-b]pyridin-7-one is sourced from PubChem (CID 171839632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).