(3S)-3-[3-[4-(cyclopropylmethoxy)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

C33H28F6N4O2 — CID 140641957

About (3S)-3-[3-[4-(cyclopropylmethoxy)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-(cyclopropylmethoxy)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 140641957) has the molecular formula C33H28F6N4O2 and a molecular weight of 626.60 g/mol. Its IUPAC name is (3S)-3-[3-[4-(cyclopropylmethoxy)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-(cyclopropylmethoxy)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: 140641957
• Molecular Formula: C33H28F6N4O2
• Molecular Weight: 626.60 g/mol
• Exact Mass: 626.21
• IUPAC Name: (3S)-3-[3-[4-(cyclopropylmethoxy)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(OCC2CC2)cc1)n1nc(C(F)F)c2c1C(F)(F)C1CC21
• InChI: InChI=1S/C33H28F6N4O2/c34-19-10-17(11-20(35)13-19)12-24(27-22(2-1-9-41-27)18-5-7-21(8-6-18)45-15-16-3-4-16)29(32(40)44)43-30-26(28(42-43)31(36)37)23-14-25(23)33(30,38)39/h1-2,5-11,13,16,23-25,29,31H,3-4,12,14-15H2,(H2,40,44)/t23?,24-,25?,29?/m1/s1
• InChIKey: QXYCDDZRJRWCCY-CKKDRDIZSA-N
• XLogP: 7.21
• TPSA: 83.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.60
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-[4-(cyclopropylmethoxy)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-(cyclopropylmethoxy)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 140641957) is (3S)-3-[3-[4-(cyclopropylmethoxy)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-(cyclopropylmethoxy)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-(cyclopropylmethoxy)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(OCC2CC2)cc1)n1nc(C(F)F)c2c1C(F)(F)C1CC21.

What is the InChIKey of (3S)-3-[3-[4-(cyclopropylmethoxy)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 QXYCDDZRJRWCCY-CKKDRDIZSA-N. The full InChI is InChI=1S/C33H28F6N4O2/c34-19-10-17(11-20(35)13-19)12-24(27-22(2-1-9-41-27)18-5-7-21(8-6-18)45-15-16-3-4-16)29(32(40)44)43-30-26(28(42-43)31(36)37)23-14-25(23)33(30,38)39/h1-2,5-11,13,16,23-25,29,31H,3-4,12,14-15H2,(H2,40,44)/t23?,24-,25?,29?/m1/s1.

What are the key properties of (3S)-3-[3-[4-(cyclopropylmethoxy)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-(cyclopropylmethoxy)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 626.60 g/mol, XLogP of 7.21, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[3-[4-(cyclopropylmethoxy)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 140641957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).