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]-N-methyl-2-(pyridin-2-ylmethoxy)benzamide

C43H39F4N7O4 — CID 90162417

IUPAC5-[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]-N-methyl-2-(pyridin-2-ylmethoxy)benzamide
SMILESCNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)OCc3ccccn3)c3c2CCCC3)ccc1OCc1ccccn1
InChIInChI=1S/C43H39F4N7O4/c1-48-42(56)35-22-28(14-15-38(35)57-25-31-9-4-6-16-49-31)33-12-8-18-51-40(33)36(21-27-19-29(44)23-30(45)20-27)52-39(55)24-54-37-13-3-2-11-34(37)41(53-54)43(46,47)58-26-32-10-5-7-17-50-32/h4-10,12,14-20,22-23,36H,2-3,11,13,21,24-26H2,1H3,(H,48,56)(H,52,55)/t36-/m0/s1
InChIKeyDEBIYJDJGWQFET-BHVANESWSA-N
MW793.82 g/mol
LogP7.20
Rot. Bonds15

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]-N-methyl-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]-N-methyl-2-(pyridin-2-ylmethoxy)benzamide (PubChem CID 90162417) has the molecular formula C43H39F4N7O4 and a molecular weight of 793.82 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]-N-methyl-2-(pyridin-2-ylmethoxy)benzamide.

Molecular Properties

Compound Name5-[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]-N-methyl-2-(pyridin-2-ylmethoxy)benzamide
PubChem CID90162417
Molecular FormulaC43H39F4N7O4
Molecular Weight793.82 g/mol
Exact Mass793.30
IUPAC Name5-[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]-N-methyl-2-(pyridin-2-ylmethoxy)benzamide
SMILESCNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)OCc3ccccn3)c3c2CCCC3)ccc1OCc1ccccn1
InChIInChI=1S/C43H39F4N7O4/c1-48-42(56)35-22-28(14-15-38(35)57-25-31-9-4-6-16-49-31)33-12-8-18-51-40(33)36(21-27-19-29(44)23-30(45)20-27)52-39(55)24-54-37-13-3-2-11-34(37)41(53-54)43(46,47)58-26-32-10-5-7-17-50-32/h4-10,12,14-20,22-23,36H,2-3,11,13,21,24-26H2,1H3,(H,48,56)(H,52,55)/t36-/m0/s1
InChIKeyDEBIYJDJGWQFET-BHVANESWSA-N
XLogP7.20
TPSA133.15 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.82
LogP ≤ 57.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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]-N-methyl-2-(pyridin-2-ylmethoxy)benzamide with MolForge

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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]-N-methyl-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]-N-methyl-2-(pyridin-2-ylmethoxy)benzamide (CID 90162417) 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]-N-methyl-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]-N-methyl-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]-N-methyl-2-(pyridin-2-ylmethoxy)benzamide is CNC(=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]-N-methyl-2-(pyridin-2-ylmethoxy)benzamide?
The InChIKey is DEBIYJDJGWQFET-BHVANESWSA-N. The full InChI is InChI=1S/C43H39F4N7O4/c1-48-42(56)35-22-28(14-15-38(35)57-25-31-9-4-6-16-49-31)33-12-8-18-51-40(33)36(21-27-19-29(44)23-30(45)20-27)52-39(55)24-54-37-13-3-2-11-34(37)41(53-54)43(46,47)58-26-32-10-5-7-17-50-32/h4-10,12,14-20,22-23,36H,2-3,11,13,21,24-26H2,1H3,(H,48,56)(H,52,55)/t36-/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]-N-methyl-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]-N-methyl-2-(pyridin-2-ylmethoxy)benzamide has a molecular weight of 793.82 g/mol, XLogP of 7.20, 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]-N-methyl-2-(pyridin-2-ylmethoxy)benzamide is sourced from PubChem (CID 90162417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).