(4R)-4-[3-[4-(cyclopropylmethoxy)phenyl]-2-pyridinyl]-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)pentan-2-one

C34H29F6N3O2 — CID 161104275

About (4R)-4-[3-[4-(cyclopropylmethoxy)phenyl]-2-pyridinyl]-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)pentan-2-one

(4R)-4-[3-[4-(cyclopropylmethoxy)phenyl]-2-pyridinyl]-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)pentan-2-one (PubChem CID 161104275) has the molecular formula C34H29F6N3O2 and a molecular weight of 625.61 g/mol. Its IUPAC name is (4R)-4-[3-[4-(cyclopropylmethoxy)phenyl]-2-pyridinyl]-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)pentan-2-one.

Molecular Properties

• Compound Name: (4R)-4-[3-[4-(cyclopropylmethoxy)phenyl]-2-pyridinyl]-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)pentan-2-one
• PubChem CID: 161104275
• Molecular Formula: C34H29F6N3O2
• Molecular Weight: 625.61 g/mol
• Exact Mass: 625.22
• IUPAC Name: (4R)-4-[3-[4-(cyclopropylmethoxy)phenyl]-2-pyridinyl]-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)pentan-2-one
• SMILES: O=C(C[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(OCC2CC2)cc1)Cn1nc(C(F)F)c2c1C(F)(F)C1CC21
• InChI: InChI=1S/C34H29F6N3O2/c35-22-11-19(12-23(36)14-22)10-21(30-26(2-1-9-41-30)20-5-7-25(8-6-20)45-17-18-3-4-18)13-24(44)16-43-32-29(31(42-43)33(37)38)27-15-28(27)34(32,39)40/h1-2,5-9,11-12,14,18,21,27-28,33H,3-4,10,13,15-17H2/t21-,27?,28?/m1/s1
• InChIKey: UIVLFJJEWKGREN-YMDIGOJVSA-N
• XLogP: 8.14
• TPSA: 57.01 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.61
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[3-[4-(cyclopropylmethoxy)phenyl]-2-pyridinyl]-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)pentan-2-one?

The IUPAC name of (4R)-4-[3-[4-(cyclopropylmethoxy)phenyl]-2-pyridinyl]-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)pentan-2-one (CID 161104275) is (4R)-4-[3-[4-(cyclopropylmethoxy)phenyl]-2-pyridinyl]-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)pentan-2-one.

What is the SMILES notation for (4R)-4-[3-[4-(cyclopropylmethoxy)phenyl]-2-pyridinyl]-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)pentan-2-one?

The canonical SMILES for (4R)-4-[3-[4-(cyclopropylmethoxy)phenyl]-2-pyridinyl]-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)pentan-2-one is O=C(C[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(OCC2CC2)cc1)Cn1nc(C(F)F)c2c1C(F)(F)C1CC21.

What is the InChIKey of (4R)-4-[3-[4-(cyclopropylmethoxy)phenyl]-2-pyridinyl]-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)pentan-2-one?

The InChIKey is UIVLFJJEWKGREN-YMDIGOJVSA-N. The full InChI is InChI=1S/C34H29F6N3O2/c35-22-11-19(12-23(36)14-22)10-21(30-26(2-1-9-41-30)20-5-7-25(8-6-20)45-17-18-3-4-18)13-24(44)16-43-32-29(31(42-43)33(37)38)27-15-28(27)34(32,39)40/h1-2,5-9,11-12,14,18,21,27-28,33H,3-4,10,13,15-17H2/t21-,27?,28?/m1/s1.

What are the key properties of (4R)-4-[3-[4-(cyclopropylmethoxy)phenyl]-2-pyridinyl]-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)pentan-2-one?

(4R)-4-[3-[4-(cyclopropylmethoxy)phenyl]-2-pyridinyl]-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)pentan-2-one has a molecular weight of 625.61 g/mol, XLogP of 8.14, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[3-[4-(cyclopropylmethoxy)phenyl]-2-pyridinyl]-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)pentan-2-one is sourced from PubChem (CID 161104275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).