5-[2-[2-[[2-[3-(difluoromethyl)-4,4-difluoro-7-oxo-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide

C30H22F7N5O3 — CID 89350695

About 5-[2-[2-[[2-[3-(difluoromethyl)-4,4-difluoro-7-oxo-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide

5-[2-[2-[[2-[3-(difluoromethyl)-4,4-difluoro-7-oxo-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide (PubChem CID 89350695) has the molecular formula C30H22F7N5O3 and a molecular weight of 633.52 g/mol. Its IUPAC name is 5-[2-[2-[[2-[3-(difluoromethyl)-4,4-difluoro-7-oxo-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: 5-[2-[2-[[2-[3-(difluoromethyl)-4,4-difluoro-7-oxo-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide
• PubChem CID: 89350695
• Molecular Formula: C30H22F7N5O3
• Molecular Weight: 633.52 g/mol
• Exact Mass: 633.16
• IUPAC Name: 5-[2-[2-[[2-[3-(difluoromethyl)-4,4-difluoro-7-oxo-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide
• SMILES: NC(=O)c1cc(-c2cccnc2CC(NC(=O)Cn2nc(C(F)F)c3c2C(=O)CCC3(F)F)c2cc(F)cc(F)c2)ccc1F
• InChI: InChI=1S/C30H22F7N5O3/c31-16-8-15(9-17(32)11-16)21(12-22-18(2-1-7-39-22)14-3-4-20(33)19(10-14)29(38)45)40-24(44)13-42-27-23(43)5-6-30(36,37)25(27)26(41-42)28(34)35/h1-4,7-11,21,28H,5-6,12-13H2,(H2,38,45)(H,40,44)
• InChIKey: PEGGRMBFGDGEEO-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 119.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.52
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-[[2-[3-(difluoromethyl)-4,4-difluoro-7-oxo-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide?

The IUPAC name of 5-[2-[2-[[2-[3-(difluoromethyl)-4,4-difluoro-7-oxo-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide (CID 89350695) is 5-[2-[2-[[2-[3-(difluoromethyl)-4,4-difluoro-7-oxo-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide.

What is the SMILES notation for 5-[2-[2-[[2-[3-(difluoromethyl)-4,4-difluoro-7-oxo-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide?

The canonical SMILES for 5-[2-[2-[[2-[3-(difluoromethyl)-4,4-difluoro-7-oxo-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide is NC(=O)c1cc(-c2cccnc2CC(NC(=O)Cn2nc(C(F)F)c3c2C(=O)CCC3(F)F)c2cc(F)cc(F)c2)ccc1F.

What is the InChIKey of 5-[2-[2-[[2-[3-(difluoromethyl)-4,4-difluoro-7-oxo-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide?

The InChIKey is PEGGRMBFGDGEEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22F7N5O3/c31-16-8-15(9-17(32)11-16)21(12-22-18(2-1-7-39-22)14-3-4-20(33)19(10-14)29(38)45)40-24(44)13-42-27-23(43)5-6-30(36,37)25(27)26(41-42)28(34)35/h1-4,7-11,21,28H,5-6,12-13H2,(H2,38,45)(H,40,44).

What are the key properties of 5-[2-[2-[[2-[3-(difluoromethyl)-4,4-difluoro-7-oxo-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide?

5-[2-[2-[[2-[3-(difluoromethyl)-4,4-difluoro-7-oxo-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide has a molecular weight of 633.52 g/mol, XLogP of 5.57, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[2-[[2-[3-(difluoromethyl)-4,4-difluoro-7-oxo-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide is sourced from PubChem (CID 89350695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).