5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-[difluoro(pyridin-2-ylmethoxy)methyl]-4,5,6,7-tetrahydroindazol-2-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide

C36H31F5N6O3 — CID 71185014

About 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-[difluoro(pyridin-2-ylmethoxy)methyl]-4,5,6,7-tetrahydroindazol-2-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide

5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-[difluoro(pyridin-2-ylmethoxy)methyl]-4,5,6,7-tetrahydroindazol-2-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide (PubChem CID 71185014) has the molecular formula C36H31F5N6O3 and a molecular weight of 690.67 g/mol. Its IUPAC name is 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-[difluoro(pyridin-2-ylmethoxy)methyl]-4,5,6,7-tetrahydroindazol-2-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-[difluoro(pyridin-2-ylmethoxy)methyl]-4,5,6,7-tetrahydroindazol-2-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
• PubChem CID: 71185014
• Molecular Formula: C36H31F5N6O3
• Molecular Weight: 690.67 g/mol
• Exact Mass: 690.24
• IUPAC Name: 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-[difluoro(pyridin-2-ylmethoxy)methyl]-4,5,6,7-tetrahydroindazol-2-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
• SMILES: NC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc3c(c2C(F)(F)OCc2ccccn2)CCCC3)ccc1F
• InChI: InChI=1S/C36H31F5N6O3/c37-23-14-21(15-24(38)18-23)16-31(33-26(8-5-13-44-33)22-10-11-29(39)28(17-22)35(42)49)45-32(48)19-47-34(27-7-1-2-9-30(27)46-47)36(40,41)50-20-25-6-3-4-12-43-25/h3-6,8,10-15,17-18,31H,1-2,7,9,16,19-20H2,(H2,42,49)(H,45,48)/t31-/m0/s1
• InChIKey: WYJHXIRKAIZVAZ-HKBQPEDESA-N
• XLogP: 6.10
• TPSA: 125.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.67
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-[difluoro(pyridin-2-ylmethoxy)methyl]-4,5,6,7-tetrahydroindazol-2-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?

The IUPAC name of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-[difluoro(pyridin-2-ylmethoxy)methyl]-4,5,6,7-tetrahydroindazol-2-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide (CID 71185014) is 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-[difluoro(pyridin-2-ylmethoxy)methyl]-4,5,6,7-tetrahydroindazol-2-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide.

What is the SMILES notation for 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-[difluoro(pyridin-2-ylmethoxy)methyl]-4,5,6,7-tetrahydroindazol-2-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?

The canonical SMILES for 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-[difluoro(pyridin-2-ylmethoxy)methyl]-4,5,6,7-tetrahydroindazol-2-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide is NC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc3c(c2C(F)(F)OCc2ccccn2)CCCC3)ccc1F.

What is the InChIKey of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-[difluoro(pyridin-2-ylmethoxy)methyl]-4,5,6,7-tetrahydroindazol-2-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?

The InChIKey is WYJHXIRKAIZVAZ-HKBQPEDESA-N. The full InChI is InChI=1S/C36H31F5N6O3/c37-23-14-21(15-24(38)18-23)16-31(33-26(8-5-13-44-33)22-10-11-29(39)28(17-22)35(42)49)45-32(48)19-47-34(27-7-1-2-9-30(27)46-47)36(40,41)50-20-25-6-3-4-12-43-25/h3-6,8,10-15,17-18,31H,1-2,7,9,16,19-20H2,(H2,42,49)(H,45,48)/t31-/m0/s1.

What are the key properties of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-[difluoro(pyridin-2-ylmethoxy)methyl]-4,5,6,7-tetrahydroindazol-2-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?

5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-[difluoro(pyridin-2-ylmethoxy)methyl]-4,5,6,7-tetrahydroindazol-2-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide has a molecular weight of 690.67 g/mol, XLogP of 6.10, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-[difluoro(pyridin-2-ylmethoxy)methyl]-4,5,6,7-tetrahydroindazol-2-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide is sourced from PubChem (CID 71185014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).