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

C30H23F6N5O3 — CID 86719871

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

5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5-oxo-3-(trifluoromethyl)-6,7-dihydro-4H-indazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide (PubChem CID 86719871) has the molecular formula C30H23F6N5O3 and a molecular weight of 615.53 g/mol. Its IUPAC name is 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5-oxo-3-(trifluoromethyl)-6,7-dihydro-4H-indazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5-oxo-3-(trifluoromethyl)-6,7-dihydro-4H-indazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
• PubChem CID: 86719871
• Molecular Formula: C30H23F6N5O3
• Molecular Weight: 615.53 g/mol
• Exact Mass: 615.17
• IUPAC Name: 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5-oxo-3-(trifluoromethyl)-6,7-dihydro-4H-indazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
• SMILES: NC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2CCC(=O)C3)ccc1F
• InChI: InChI=1S/C30H23F6N5O3/c31-17-8-15(9-18(32)12-17)10-24(27-20(2-1-7-38-27)16-3-5-23(33)21(11-16)29(37)44)39-26(43)14-41-25-6-4-19(42)13-22(25)28(40-41)30(34,35)36/h1-3,5,7-9,11-12,24H,4,6,10,13-14H2,(H2,37,44)(H,39,43)/t24-/m0/s1
• InChIKey: ONQXPAUGFRAYAO-DEOSSOPVSA-N
• XLogP: 4.64
• TPSA: 119.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.53
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5-oxo-3-(trifluoromethyl)-6,7-dihydro-4H-indazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide (CID 86719871) is 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5-oxo-3-(trifluoromethyl)-6,7-dihydro-4H-indazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide.

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

The canonical SMILES for 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5-oxo-3-(trifluoromethyl)-6,7-dihydro-4H-indazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide is NC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2CCC(=O)C3)ccc1F.

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

The InChIKey is ONQXPAUGFRAYAO-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H23F6N5O3/c31-17-8-15(9-18(32)12-17)10-24(27-20(2-1-7-38-27)16-3-5-23(33)21(11-16)29(37)44)39-26(43)14-41-25-6-4-19(42)13-22(25)28(40-41)30(34,35)36/h1-3,5,7-9,11-12,24H,4,6,10,13-14H2,(H2,37,44)(H,39,43)/t24-/m0/s1.

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

5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5-oxo-3-(trifluoromethyl)-6,7-dihydro-4H-indazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide has a molecular weight of 615.53 g/mol, XLogP of 4.64, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5-oxo-3-(trifluoromethyl)-6,7-dihydro-4H-indazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide is sourced from PubChem (CID 86719871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).