(1S,11R)-18-(difluoromethoxy)-5-[2-[(1S)-1-hydroxy-1-(oxetan-3-yl)ethyl]pyrimidin-5-yl]-12-methyl-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one

C28H25F2N5O4 — CID 176650962

About (1S,11R)-18-(difluoromethoxy)-5-[2-[(1S)-1-hydroxy-1-(oxetan-3-yl)ethyl]pyrimidin-5-yl]-12-methyl-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one

(1S,11R)-18-(difluoromethoxy)-5-[2-[(1S)-1-hydroxy-1-(oxetan-3-yl)ethyl]pyrimidin-5-yl]-12-methyl-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one (PubChem CID 176650962) has the molecular formula C28H25F2N5O4 and a molecular weight of 533.54 g/mol. Its IUPAC name is (1S,11R)-18-(difluoromethoxy)-5-[2-[(1S)-1-hydroxy-1-(oxetan-3-yl)ethyl]pyrimidin-5-yl]-12-methyl-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one.

Molecular Properties

• Compound Name: (1S,11R)-18-(difluoromethoxy)-5-[2-[(1S)-1-hydroxy-1-(oxetan-3-yl)ethyl]pyrimidin-5-yl]-12-methyl-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one
• PubChem CID: 176650962
• Molecular Formula: C28H25F2N5O4
• Molecular Weight: 533.54 g/mol
• Exact Mass: 533.19
• IUPAC Name: (1S,11R)-18-(difluoromethoxy)-5-[2-[(1S)-1-hydroxy-1-(oxetan-3-yl)ethyl]pyrimidin-5-yl]-12-methyl-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one
• SMILES: CN1C(=O)c2cccc(OC(F)F)c2[C@H]2C[C@@H]1c1nn3ccc(-c4cnc([C@@](C)(O)C5COC5)nc4)cc3c12
• InChI: InChI=1S/C28H25F2N5O4/c1-28(37,16-12-38-13-16)26-31-10-15(11-32-26)14-6-7-35-19(8-14)23-18-9-20(24(23)33-35)34(2)25(36)17-4-3-5-21(22(17)18)39-27(29)30/h3-8,10-11,16,18,20,27,37H,9,12-13H2,1-2H3/t18-,20-,28+/m1/s1
• InChIKey: WOWRRURIWFKEQB-BSSDTTEXSA-N
• XLogP: 3.91
• TPSA: 102.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.54
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (1S,11R)-18-(difluoromethoxy)-5-[2-[(1S)-1-hydroxy-1-(oxetan-3-yl)ethyl]pyrimidin-5-yl]-12-methyl-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one?

The IUPAC name of (1S,11R)-18-(difluoromethoxy)-5-[2-[(1S)-1-hydroxy-1-(oxetan-3-yl)ethyl]pyrimidin-5-yl]-12-methyl-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one (CID 176650962) is (1S,11R)-18-(difluoromethoxy)-5-[2-[(1S)-1-hydroxy-1-(oxetan-3-yl)ethyl]pyrimidin-5-yl]-12-methyl-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one.

What is the SMILES notation for (1S,11R)-18-(difluoromethoxy)-5-[2-[(1S)-1-hydroxy-1-(oxetan-3-yl)ethyl]pyrimidin-5-yl]-12-methyl-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one?

The canonical SMILES for (1S,11R)-18-(difluoromethoxy)-5-[2-[(1S)-1-hydroxy-1-(oxetan-3-yl)ethyl]pyrimidin-5-yl]-12-methyl-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one is CN1C(=O)c2cccc(OC(F)F)c2[C@H]2C[C@@H]1c1nn3ccc(-c4cnc([C@@](C)(O)C5COC5)nc4)cc3c12.

What is the InChIKey of (1S,11R)-18-(difluoromethoxy)-5-[2-[(1S)-1-hydroxy-1-(oxetan-3-yl)ethyl]pyrimidin-5-yl]-12-methyl-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one?

The InChIKey is WOWRRURIWFKEQB-BSSDTTEXSA-N. The full InChI is InChI=1S/C28H25F2N5O4/c1-28(37,16-12-38-13-16)26-31-10-15(11-32-26)14-6-7-35-19(8-14)23-18-9-20(24(23)33-35)34(2)25(36)17-4-3-5-21(22(17)18)39-27(29)30/h3-8,10-11,16,18,20,27,37H,9,12-13H2,1-2H3/t18-,20-,28+/m1/s1.

What are the key properties of (1S,11R)-18-(difluoromethoxy)-5-[2-[(1S)-1-hydroxy-1-(oxetan-3-yl)ethyl]pyrimidin-5-yl]-12-methyl-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one?

(1S,11R)-18-(difluoromethoxy)-5-[2-[(1S)-1-hydroxy-1-(oxetan-3-yl)ethyl]pyrimidin-5-yl]-12-methyl-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one has a molecular weight of 533.54 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,11R)-18-(difluoromethoxy)-5-[2-[(1S)-1-hydroxy-1-(oxetan-3-yl)ethyl]pyrimidin-5-yl]-12-methyl-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one is sourced from PubChem (CID 176650962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).