5-[6-(1-aminocyclopropyl)-3-pyridinyl]-18-(difluoromethoxy)-12-methyl-3,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2(10),4,6,8,14(19),15,17-heptaen-13-one

C27H23F2N5O2 — CID 176711968

About 5-[6-(1-aminocyclopropyl)-3-pyridinyl]-18-(difluoromethoxy)-12-methyl-3,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2(10),4,6,8,14(19),15,17-heptaen-13-one

5-[6-(1-aminocyclopropyl)-3-pyridinyl]-18-(difluoromethoxy)-12-methyl-3,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2(10),4,6,8,14(19),15,17-heptaen-13-one (PubChem CID 176711968) has the molecular formula C27H23F2N5O2 and a molecular weight of 487.51 g/mol. Its IUPAC name is 5-[6-(1-aminocyclopropyl)-3-pyridinyl]-18-(difluoromethoxy)-12-methyl-3,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2(10),4,6,8,14(19),15,17-heptaen-13-one.

Molecular Properties

• Compound Name: 5-[6-(1-aminocyclopropyl)-3-pyridinyl]-18-(difluoromethoxy)-12-methyl-3,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2(10),4,6,8,14(19),15,17-heptaen-13-one
• PubChem CID: 176711968
• Molecular Formula: C27H23F2N5O2
• Molecular Weight: 487.51 g/mol
• Exact Mass: 487.18
• IUPAC Name: 5-[6-(1-aminocyclopropyl)-3-pyridinyl]-18-(difluoromethoxy)-12-methyl-3,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2(10),4,6,8,14(19),15,17-heptaen-13-one
• SMILES: CN1C(=O)c2cccc(OC(F)F)c2C2CC1c1nc3ccc(-c4ccc(C5(N)CC5)nc4)cn3c12
• InChI: InChI=1S/C27H23F2N5O2/c1-33-18-11-17(22-16(25(33)35)3-2-4-19(22)36-26(28)29)24-23(18)32-21-8-6-15(13-34(21)24)14-5-7-20(31-12-14)27(30)9-10-27/h2-8,12-13,17-18,26H,9-11,30H2,1H3
• InChIKey: AWHGIMFCWQMEFM-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 85.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.51
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[6-(1-aminocyclopropyl)-3-pyridinyl]-18-(difluoromethoxy)-12-methyl-3,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2(10),4,6,8,14(19),15,17-heptaen-13-one?

The IUPAC name of 5-[6-(1-aminocyclopropyl)-3-pyridinyl]-18-(difluoromethoxy)-12-methyl-3,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2(10),4,6,8,14(19),15,17-heptaen-13-one (CID 176711968) is 5-[6-(1-aminocyclopropyl)-3-pyridinyl]-18-(difluoromethoxy)-12-methyl-3,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2(10),4,6,8,14(19),15,17-heptaen-13-one.

What is the SMILES notation for 5-[6-(1-aminocyclopropyl)-3-pyridinyl]-18-(difluoromethoxy)-12-methyl-3,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2(10),4,6,8,14(19),15,17-heptaen-13-one?

The canonical SMILES for 5-[6-(1-aminocyclopropyl)-3-pyridinyl]-18-(difluoromethoxy)-12-methyl-3,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2(10),4,6,8,14(19),15,17-heptaen-13-one is CN1C(=O)c2cccc(OC(F)F)c2C2CC1c1nc3ccc(-c4ccc(C5(N)CC5)nc4)cn3c12.

What is the InChIKey of 5-[6-(1-aminocyclopropyl)-3-pyridinyl]-18-(difluoromethoxy)-12-methyl-3,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2(10),4,6,8,14(19),15,17-heptaen-13-one?

The InChIKey is AWHGIMFCWQMEFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F2N5O2/c1-33-18-11-17(22-16(25(33)35)3-2-4-19(22)36-26(28)29)24-23(18)32-21-8-6-15(13-34(21)24)14-5-7-20(31-12-14)27(30)9-10-27/h2-8,12-13,17-18,26H,9-11,30H2,1H3.

What are the key properties of 5-[6-(1-aminocyclopropyl)-3-pyridinyl]-18-(difluoromethoxy)-12-methyl-3,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2(10),4,6,8,14(19),15,17-heptaen-13-one?

5-[6-(1-aminocyclopropyl)-3-pyridinyl]-18-(difluoromethoxy)-12-methyl-3,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2(10),4,6,8,14(19),15,17-heptaen-13-one has a molecular weight of 487.51 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-(1-aminocyclopropyl)-3-pyridinyl]-18-(difluoromethoxy)-12-methyl-3,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2(10),4,6,8,14(19),15,17-heptaen-13-one is sourced from PubChem (CID 176711968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).