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

C30H24F5N5O3 — CID 71186937

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

5-[2-[1-[[2-[3-(difluoromethyl)-7-oxo-5,6-dihydro-4H-indazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide (PubChem CID 71186937) has the molecular formula C30H24F5N5O3 and a molecular weight of 597.54 g/mol. Its IUPAC name is 5-[2-[1-[[2-[3-(difluoromethyl)-7-oxo-5,6-dihydro-4H-indazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: 5-[2-[1-[[2-[3-(difluoromethyl)-7-oxo-5,6-dihydro-4H-indazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide
• PubChem CID: 71186937
• Molecular Formula: C30H24F5N5O3
• Molecular Weight: 597.54 g/mol
• Exact Mass: 597.18
• IUPAC Name: 5-[2-[1-[[2-[3-(difluoromethyl)-7-oxo-5,6-dihydro-4H-indazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide
• SMILES: NC(=O)c1cc(-c2cccnc2C(Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C(=O)CCC3)ccc1F
• InChI: InChI=1S/C30H24F5N5O3/c31-17-9-15(10-18(32)13-17)11-23(26-19(4-2-8-37-26)16-6-7-22(33)21(12-16)30(36)43)38-25(42)14-40-28-20(3-1-5-24(28)41)27(39-40)29(34)35/h2,4,6-10,12-13,23,29H,1,3,5,11,14H2,(H2,36,43)(H,38,42)
• InChIKey: GJCFSUSJHBTBCP-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 119.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.54
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-[2-[1-[[2-[3-(difluoromethyl)-7-oxo-5,6-dihydro-4H-indazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide (CID 71186937) is 5-[2-[1-[[2-[3-(difluoromethyl)-7-oxo-5,6-dihydro-4H-indazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide.

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

The canonical SMILES for 5-[2-[1-[[2-[3-(difluoromethyl)-7-oxo-5,6-dihydro-4H-indazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide is NC(=O)c1cc(-c2cccnc2C(Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C(=O)CCC3)ccc1F.

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

The InChIKey is GJCFSUSJHBTBCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F5N5O3/c31-17-9-15(10-18(32)13-17)11-23(26-19(4-2-8-37-26)16-6-7-22(33)21(12-16)30(36)43)38-25(42)14-40-28-20(3-1-5-24(28)41)27(39-40)29(34)35/h2,4,6-10,12-13,23,29H,1,3,5,11,14H2,(H2,36,43)(H,38,42).

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

5-[2-[1-[[2-[3-(difluoromethyl)-7-oxo-5,6-dihydro-4H-indazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide has a molecular weight of 597.54 g/mol, XLogP of 5.02, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[1-[[2-[3-(difluoromethyl)-7-oxo-5,6-dihydro-4H-indazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide is sourced from PubChem (CID 71186937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).