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

C42H37F4N7O4 — CID 71204408

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

5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-[difluoro(pyridin-2-ylmethoxy)methyl]-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-(pyridin-2-ylmethoxy)benzamide (PubChem CID 71204408) has the molecular formula C42H37F4N7O4 and a molecular weight of 779.80 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-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-(pyridin-2-ylmethoxy)benzamide.

Molecular Properties

• Compound Name: 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-[difluoro(pyridin-2-ylmethoxy)methyl]-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-(pyridin-2-ylmethoxy)benzamide
• PubChem CID: 71204408
• Molecular Formula: C42H37F4N7O4
• Molecular Weight: 779.80 g/mol
• Exact Mass: 779.28
• IUPAC Name: 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-[difluoro(pyridin-2-ylmethoxy)methyl]-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-(pyridin-2-ylmethoxy)benzamide
• SMILES: NC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)OCc3ccccn3)c3c2CCCC3)ccc1OCc1ccccn1
• InChI: InChI=1S/C42H37F4N7O4/c43-28-18-26(19-29(44)22-28)20-35(39-32(11-7-17-50-39)27-13-14-37(34(21-27)41(47)55)56-24-30-8-3-5-15-48-30)51-38(54)23-53-36-12-2-1-10-33(36)40(52-53)42(45,46)57-25-31-9-4-6-16-49-31/h3-9,11,13-19,21-22,35H,1-2,10,12,20,23-25H2,(H2,47,55)(H,51,54)/t35-/m0/s1
• InChIKey: SAHMBUAJTZEJGF-DHUJRADRSA-N
• XLogP: 6.94
• TPSA: 147.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.80
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-(pyridin-2-ylmethoxy)benzamide?

The IUPAC name of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-[difluoro(pyridin-2-ylmethoxy)methyl]-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-(pyridin-2-ylmethoxy)benzamide (CID 71204408) is 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-[difluoro(pyridin-2-ylmethoxy)methyl]-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-(pyridin-2-ylmethoxy)benzamide.

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-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-(pyridin-2-ylmethoxy)benzamide?

The canonical SMILES for 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-[difluoro(pyridin-2-ylmethoxy)methyl]-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-(pyridin-2-ylmethoxy)benzamide is NC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)OCc3ccccn3)c3c2CCCC3)ccc1OCc1ccccn1.

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-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-(pyridin-2-ylmethoxy)benzamide?

The InChIKey is SAHMBUAJTZEJGF-DHUJRADRSA-N. The full InChI is InChI=1S/C42H37F4N7O4/c43-28-18-26(19-29(44)22-28)20-35(39-32(11-7-17-50-39)27-13-14-37(34(21-27)41(47)55)56-24-30-8-3-5-15-48-30)51-38(54)23-53-36-12-2-1-10-33(36)40(52-53)42(45,46)57-25-31-9-4-6-16-49-31/h3-9,11,13-19,21-22,35H,1-2,10,12,20,23-25H2,(H2,47,55)(H,51,54)/t35-/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-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-(pyridin-2-ylmethoxy)benzamide?

5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-[difluoro(pyridin-2-ylmethoxy)methyl]-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-(pyridin-2-ylmethoxy)benzamide has a molecular weight of 779.80 g/mol, XLogP of 6.94, 15 rotatable bonds, 2 hydrogen bond donors, and 9 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-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-(pyridin-2-ylmethoxy)benzamide is sourced from PubChem (CID 71204408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).