(3S)-3-[3-[4-(difluoromethoxy)phenyl]-2-pyridinyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-(3,5-difluorophenyl)butanamide

C30H22F8N4O2 — CID 140641980

About (3S)-3-[3-[4-(difluoromethoxy)phenyl]-2-pyridinyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-(3,5-difluorophenyl)butanamide

(3S)-3-[3-[4-(difluoromethoxy)phenyl]-2-pyridinyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-(3,5-difluorophenyl)butanamide (PubChem CID 140641980) has the molecular formula C30H22F8N4O2 and a molecular weight of 622.52 g/mol. Its IUPAC name is (3S)-3-[3-[4-(difluoromethoxy)phenyl]-2-pyridinyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-(3,5-difluorophenyl)butanamide.

Molecular Properties

• Compound Name: (3S)-3-[3-[4-(difluoromethoxy)phenyl]-2-pyridinyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-(3,5-difluorophenyl)butanamide
• PubChem CID: 140641980
• Molecular Formula: C30H22F8N4O2
• Molecular Weight: 622.52 g/mol
• Exact Mass: 622.16
• IUPAC Name: (3S)-3-[3-[4-(difluoromethoxy)phenyl]-2-pyridinyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-(3,5-difluorophenyl)butanamide
• SMILES: NC(=O)C([C@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(OC(F)F)cc1)n1nc(C(F)F)c2c1C(F)(F)C1CC21
• InChI: InChI=1S/C30H22F8N4O2/c31-15-8-13(9-16(32)11-15)10-20(23-18(2-1-7-40-23)14-3-5-17(6-4-14)44-29(35)36)25(28(39)43)42-26-22(24(41-42)27(33)34)19-12-21(19)30(26,37)38/h1-9,11,19-21,25,27,29H,10,12H2,(H2,39,43)/t19?,20-,21?,25?/m1/s1
• InChIKey: OLZFTYKKPQYHOB-WKVWFADGSA-N
• XLogP: 7.02
• TPSA: 83.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.52
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-[4-(difluoromethoxy)phenyl]-2-pyridinyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-(3,5-difluorophenyl)butanamide?

The IUPAC name of (3S)-3-[3-[4-(difluoromethoxy)phenyl]-2-pyridinyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-(3,5-difluorophenyl)butanamide (CID 140641980) is (3S)-3-[3-[4-(difluoromethoxy)phenyl]-2-pyridinyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-(3,5-difluorophenyl)butanamide.

What is the SMILES notation for (3S)-3-[3-[4-(difluoromethoxy)phenyl]-2-pyridinyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-(3,5-difluorophenyl)butanamide?

The canonical SMILES for (3S)-3-[3-[4-(difluoromethoxy)phenyl]-2-pyridinyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-(3,5-difluorophenyl)butanamide is NC(=O)C([C@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(OC(F)F)cc1)n1nc(C(F)F)c2c1C(F)(F)C1CC21.

What is the InChIKey of (3S)-3-[3-[4-(difluoromethoxy)phenyl]-2-pyridinyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-(3,5-difluorophenyl)butanamide?

The InChIKey is OLZFTYKKPQYHOB-WKVWFADGSA-N. The full InChI is InChI=1S/C30H22F8N4O2/c31-15-8-13(9-16(32)11-15)10-20(23-18(2-1-7-40-23)14-3-5-17(6-4-14)44-29(35)36)25(28(39)43)42-26-22(24(41-42)27(33)34)19-12-21(19)30(26,37)38/h1-9,11,19-21,25,27,29H,10,12H2,(H2,39,43)/t19?,20-,21?,25?/m1/s1.

What are the key properties of (3S)-3-[3-[4-(difluoromethoxy)phenyl]-2-pyridinyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-(3,5-difluorophenyl)butanamide?

(3S)-3-[3-[4-(difluoromethoxy)phenyl]-2-pyridinyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-(3,5-difluorophenyl)butanamide has a molecular weight of 622.52 g/mol, XLogP of 7.02, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[3-[4-(difluoromethoxy)phenyl]-2-pyridinyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-(3,5-difluorophenyl)butanamide is sourced from PubChem (CID 140641980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).