(4R)-1-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-[3-(4-propan-2-yloxyphenyl)-2-pyridinyl]pentan-2-one

C33H29F6N3O2 — CID 158382538

About (4R)-1-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-[3-(4-propan-2-yloxyphenyl)-2-pyridinyl]pentan-2-one

(4R)-1-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-[3-(4-propan-2-yloxyphenyl)-2-pyridinyl]pentan-2-one (PubChem CID 158382538) has the molecular formula C33H29F6N3O2 and a molecular weight of 613.60 g/mol. Its IUPAC name is (4R)-1-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-[3-(4-propan-2-yloxyphenyl)-2-pyridinyl]pentan-2-one.

Molecular Properties

• Compound Name: (4R)-1-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-[3-(4-propan-2-yloxyphenyl)-2-pyridinyl]pentan-2-one
• PubChem CID: 158382538
• Molecular Formula: C33H29F6N3O2
• Molecular Weight: 613.60 g/mol
• Exact Mass: 613.22
• IUPAC Name: (4R)-1-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-[3-(4-propan-2-yloxyphenyl)-2-pyridinyl]pentan-2-one
• SMILES: CC(C)Oc1ccc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)F)c3c2C(F)(F)C2CC32)Cc2cc(F)cc(F)c2)cc1
• InChI: InChI=1S/C33H29F6N3O2/c1-17(2)44-24-7-5-19(6-8-24)25-4-3-9-40-29(25)20(10-18-11-21(34)14-22(35)12-18)13-23(43)16-42-31-28(30(41-42)32(36)37)26-15-27(26)33(31,38)39/h3-9,11-12,14,17,20,26-27,32H,10,13,15-16H2,1-2H3/t20-,26?,27?/m1/s1
• InChIKey: GVYZJTXBDCBBBE-RHKGEPBNSA-N
• XLogP: 8.14
• TPSA: 57.01 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.60
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4R)-1-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-[3-(4-propan-2-yloxyphenyl)-2-pyridinyl]pentan-2-one?

The IUPAC name of (4R)-1-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-[3-(4-propan-2-yloxyphenyl)-2-pyridinyl]pentan-2-one (CID 158382538) is (4R)-1-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-[3-(4-propan-2-yloxyphenyl)-2-pyridinyl]pentan-2-one.

What is the SMILES notation for (4R)-1-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-[3-(4-propan-2-yloxyphenyl)-2-pyridinyl]pentan-2-one?

The canonical SMILES for (4R)-1-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-[3-(4-propan-2-yloxyphenyl)-2-pyridinyl]pentan-2-one is CC(C)Oc1ccc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)F)c3c2C(F)(F)C2CC32)Cc2cc(F)cc(F)c2)cc1.

What is the InChIKey of (4R)-1-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-[3-(4-propan-2-yloxyphenyl)-2-pyridinyl]pentan-2-one?

The InChIKey is GVYZJTXBDCBBBE-RHKGEPBNSA-N. The full InChI is InChI=1S/C33H29F6N3O2/c1-17(2)44-24-7-5-19(6-8-24)25-4-3-9-40-29(25)20(10-18-11-21(34)14-22(35)12-18)13-23(43)16-42-31-28(30(41-42)32(36)37)26-15-27(26)33(31,38)39/h3-9,11-12,14,17,20,26-27,32H,10,13,15-16H2,1-2H3/t20-,26?,27?/m1/s1.

What are the key properties of (4R)-1-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-[3-(4-propan-2-yloxyphenyl)-2-pyridinyl]pentan-2-one?

(4R)-1-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-[3-(4-propan-2-yloxyphenyl)-2-pyridinyl]pentan-2-one has a molecular weight of 613.60 g/mol, XLogP of 8.14, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-1-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-[3-(4-propan-2-yloxyphenyl)-2-pyridinyl]pentan-2-one is sourced from PubChem (CID 158382538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).