JTDUOMAFVJWFGA-SMCIBBBJSA-N

C₃₃H₂₄F₆N₆O₂ — CID 142466454

About JTDUOMAFVJWFGA-SMCIBBBJSA-N

JTDUOMAFVJWFGA-SMCIBBBJSA-N (PubChem CID 142466454) has the molecular formula C₃₃H₂₄F₆N₆O₂ and a molecular weight of 650.58 g/mol. Its IUPAC name is 2-[(4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-[6-(3-oxo-1,2-dihydroisoindol-5-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]ethyl]acetamide.

Molecular Properties

• Compound Name: JTDUOMAFVJWFGA-SMCIBBBJSA-N
• PubChem CID: 142466454
• Molecular Formula: C₃₃H₂₄F₆N₆O₂
• Molecular Weight: 650.58 g/mol
• Exact Mass: 650.19
• IUPAC Name: 2-[(4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-[6-(3-oxo-1,2-dihydroisoindol-5-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]ethyl]acetamide
• SMILES: O=C(Cn1nc(C(F)F)c2c1C(F)(F)[C@@H]1CC21)NC(Cc1cc(F)cc(F)c1)c1nc2cc[nH]c2cc1-c1ccc2c(c1)C(=O)NC2
• InChI: InChI=1S/C33H24F6N6O2/c34-17-5-14(6-18(35)9-17)7-25(42-26(46)13-45-30-27(29(44-45)31(36)37)21-10-22(21)33(30,38)39)28-19(11-24-23(43-28)3-4-40-24)15-1-2-16-12-41-32(47)20(16)8-15/h1-6,8-9,11,21-22,25,31,40H,7,10,12-13H2,(H,41,47)(H,42,46)/t21?,22-,25?/m1/s1
• InChIKey: JTDUOMAFVJWFGA-SMCIBBBJSA-N
• XLogP: 6.19
• TPSA: 104.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.58
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of JTDUOMAFVJWFGA-SMCIBBBJSA-N?

The IUPAC name of JTDUOMAFVJWFGA-SMCIBBBJSA-N (CID 142466454) is 2-[(4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-[6-(3-oxo-1,2-dihydroisoindol-5-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]ethyl]acetamide.

What is the SMILES notation for JTDUOMAFVJWFGA-SMCIBBBJSA-N?

The canonical SMILES for JTDUOMAFVJWFGA-SMCIBBBJSA-N is O=C(Cn1nc(C(F)F)c2c1C(F)(F)[C@@H]1CC21)NC(Cc1cc(F)cc(F)c1)c1nc2cc[nH]c2cc1-c1ccc2c(c1)C(=O)NC2.

What is the InChIKey of JTDUOMAFVJWFGA-SMCIBBBJSA-N?

The InChIKey is JTDUOMAFVJWFGA-SMCIBBBJSA-N. The full InChI is InChI=1S/C33H24F6N6O2/c34-17-5-14(6-18(35)9-17)7-25(42-26(46)13-45-30-27(29(44-45)31(36)37)21-10-22(21)33(30,38)39)28-19(11-24-23(43-28)3-4-40-24)15-1-2-16-12-41-32(47)20(16)8-15/h1-6,8-9,11,21-22,25,31,40H,7,10,12-13H2,(H,41,47)(H,42,46)/t21?,22-,25?/m1/s1.

What are the key properties of JTDUOMAFVJWFGA-SMCIBBBJSA-N?

JTDUOMAFVJWFGA-SMCIBBBJSA-N has a molecular weight of 650.58 g/mol, XLogP of 6.19, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for JTDUOMAFVJWFGA-SMCIBBBJSA-N is sourced from PubChem (CID 142466454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 142466454 — identifiers, structure, computed properties (public domain)

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