N-[1-[3-[3-[amino(hydroxy)methyl]-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[5-(difluoromethyl)-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-dien-3-yl]acetamide

C31H28F5N5O2 — CID 123192313

About N-[1-[3-[3-[amino(hydroxy)methyl]-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[5-(difluoromethyl)-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-dien-3-yl]acetamide

N-[1-[3-[3-[amino(hydroxy)methyl]-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[5-(difluoromethyl)-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-dien-3-yl]acetamide (PubChem CID 123192313) has the molecular formula C31H28F5N5O2 and a molecular weight of 597.59 g/mol. Its IUPAC name is N-[1-[3-[3-[amino(hydroxy)methyl]-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[5-(difluoromethyl)-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-dien-3-yl]acetamide.

Molecular Properties

• Compound Name: N-[1-[3-[3-[amino(hydroxy)methyl]-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[5-(difluoromethyl)-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-dien-3-yl]acetamide
• PubChem CID: 123192313
• Molecular Formula: C31H28F5N5O2
• Molecular Weight: 597.59 g/mol
• Exact Mass: 597.22
• IUPAC Name: N-[1-[3-[3-[amino(hydroxy)methyl]-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[5-(difluoromethyl)-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-dien-3-yl]acetamide
• SMILES: NC(O)c1cc(-c2cccnc2C(Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C2CC(C3)C2)ccc1F
• InChI: InChI=1S/C31H28F5N5O2/c32-19-8-16(9-20(33)13-19)11-25(27-21(2-1-5-38-27)17-3-4-24(34)22(12-17)31(37)43)39-26(42)14-41-29-18-6-15(7-18)10-23(29)28(40-41)30(35)36/h1-5,8-9,12-13,15,18,25,30-31,43H,6-7,10-11,14,37H2,(H,39,42)
• InChIKey: WWISASPHUBXQED-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 106.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.59
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[3-[amino(hydroxy)methyl]-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[5-(difluoromethyl)-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-dien-3-yl]acetamide?

The IUPAC name of N-[1-[3-[3-[amino(hydroxy)methyl]-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[5-(difluoromethyl)-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-dien-3-yl]acetamide (CID 123192313) is N-[1-[3-[3-[amino(hydroxy)methyl]-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[5-(difluoromethyl)-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-dien-3-yl]acetamide.

What is the SMILES notation for N-[1-[3-[3-[amino(hydroxy)methyl]-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[5-(difluoromethyl)-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-dien-3-yl]acetamide?

The canonical SMILES for N-[1-[3-[3-[amino(hydroxy)methyl]-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[5-(difluoromethyl)-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-dien-3-yl]acetamide is NC(O)c1cc(-c2cccnc2C(Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C2CC(C3)C2)ccc1F.

What is the InChIKey of N-[1-[3-[3-[amino(hydroxy)methyl]-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[5-(difluoromethyl)-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-dien-3-yl]acetamide?

The InChIKey is WWISASPHUBXQED-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F5N5O2/c32-19-8-16(9-20(33)13-19)11-25(27-21(2-1-5-38-27)17-3-4-24(34)22(12-17)31(37)43)39-26(42)14-41-29-18-6-15(7-18)10-23(29)28(40-41)30(35)36/h1-5,8-9,12-13,15,18,25,30-31,43H,6-7,10-11,14,37H2,(H,39,42).

What are the key properties of N-[1-[3-[3-[amino(hydroxy)methyl]-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[5-(difluoromethyl)-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-dien-3-yl]acetamide?

N-[1-[3-[3-[amino(hydroxy)methyl]-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[5-(difluoromethyl)-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-dien-3-yl]acetamide has a molecular weight of 597.59 g/mol, XLogP of 5.40, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-[3-[amino(hydroxy)methyl]-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[5-(difluoromethyl)-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-dien-3-yl]acetamide is sourced from PubChem (CID 123192313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).