1-N,3-N-bis[5-[(3,5-difluorophenyl)methyl]-1-tritylindazol-3-yl]-4-fluoro-3-N-[2-fluoro-5-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl]benzene-1,3-dicarboxamide

C90H70F6N8O3 — CID 87556344

IUPAC1-N,3-N-bis[5-[(3,5-difluorophenyl)methyl]-1-tritylindazol-3-yl]-4-fluoro-3-N-[2-fluoro-5-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl]benzene-1,3-dicarboxamide
SMILESO=C(Nc1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ccc(Cc3cc(F)cc(F)c3)cc12)c1ccc(F)c(C(=O)N(c2cc(C(=O)N3CCC[C@H]3CN3CCCC3)ccc2F)c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3ccc(Cc4cc(F)cc(F)c4)cc23)c1
InChIInChI=1S/C90H70F6N8O3/c91-71-48-61(49-72(92)56-71)46-59-35-41-81-77(52-59)84(98-103(81)89(65-22-7-1-8-23-65,66-24-9-2-10-25-66)67-26-11-3-12-27-67)97-86(105)63-37-39-79(95)76(54-63)88(107)102(83-55-64(38-40-80(83)96)87(106)101-45-21-34-75(101)58-100-43-19-20-44-100)85-78-53-60(47-62-50-73(93)57-74(94)51-62)36-42-82(78)104(99-85)90(68-28-13-4-14-29-68,69-30-15-5-16-31-69)70-32-17-6-18-33-70/h1-18,22-33,35-42,48-57,75H,19-21,34,43-47,58H2,(H,97,98,105)/t75-/m0/s1
InChIKeyCYLPVKIFJXCWFN-AREVDUJESA-N
MW1425.59 g/mol
LogP19.01
Rot. Bonds20

About 1-N,3-N-bis[5-[(3,5-difluorophenyl)methyl]-1-tritylindazol-3-yl]-4-fluoro-3-N-[2-fluoro-5-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl]benzene-1,3-dicarboxamide

1-N,3-N-bis[5-[(3,5-difluorophenyl)methyl]-1-tritylindazol-3-yl]-4-fluoro-3-N-[2-fluoro-5-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl]benzene-1,3-dicarboxamide (PubChem CID 87556344) has the molecular formula C90H70F6N8O3 and a molecular weight of 1425.59 g/mol. Its IUPAC name is 1-N,3-N-bis[5-[(3,5-difluorophenyl)methyl]-1-tritylindazol-3-yl]-4-fluoro-3-N-[2-fluoro-5-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N,3-N-bis[5-[(3,5-difluorophenyl)methyl]-1-tritylindazol-3-yl]-4-fluoro-3-N-[2-fluoro-5-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl]benzene-1,3-dicarboxamide
PubChem CID87556344
Molecular FormulaC90H70F6N8O3
Molecular Weight1425.59 g/mol
Exact Mass1424.55
IUPAC Name1-N,3-N-bis[5-[(3,5-difluorophenyl)methyl]-1-tritylindazol-3-yl]-4-fluoro-3-N-[2-fluoro-5-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl]benzene-1,3-dicarboxamide
SMILESO=C(Nc1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ccc(Cc3cc(F)cc(F)c3)cc12)c1ccc(F)c(C(=O)N(c2cc(C(=O)N3CCC[C@H]3CN3CCCC3)ccc2F)c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3ccc(Cc4cc(F)cc(F)c4)cc23)c1
InChIInChI=1S/C90H70F6N8O3/c91-71-48-61(49-72(92)56-71)46-59-35-41-81-77(52-59)84(98-103(81)89(65-22-7-1-8-23-65,66-24-9-2-10-25-66)67-26-11-3-12-27-67)97-86(105)63-37-39-79(95)76(54-63)88(107)102(83-55-64(38-40-80(83)96)87(106)101-45-21-34-75(101)58-100-43-19-20-44-100)85-78-53-60(47-62-50-73(93)57-74(94)51-62)36-42-82(78)104(99-85)90(68-28-13-4-14-29-68,69-30-15-5-16-31-69)70-32-17-6-18-33-70/h1-18,22-33,35-42,48-57,75H,19-21,34,43-47,58H2,(H,97,98,105)/t75-/m0/s1
InChIKeyCYLPVKIFJXCWFN-AREVDUJESA-N
XLogP19.01
TPSA108.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms107
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001425.59
LogP ≤ 519.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis[5-[(3,5-difluorophenyl)methyl]-1-tritylindazol-3-yl]-4-fluoro-3-N-[2-fluoro-5-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl]benzene-1,3-dicarboxamide?
The IUPAC name of 1-N,3-N-bis[5-[(3,5-difluorophenyl)methyl]-1-tritylindazol-3-yl]-4-fluoro-3-N-[2-fluoro-5-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl]benzene-1,3-dicarboxamide (CID 87556344) is 1-N,3-N-bis[5-[(3,5-difluorophenyl)methyl]-1-tritylindazol-3-yl]-4-fluoro-3-N-[2-fluoro-5-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl]benzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N,3-N-bis[5-[(3,5-difluorophenyl)methyl]-1-tritylindazol-3-yl]-4-fluoro-3-N-[2-fluoro-5-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl]benzene-1,3-dicarboxamide?
The canonical SMILES for 1-N,3-N-bis[5-[(3,5-difluorophenyl)methyl]-1-tritylindazol-3-yl]-4-fluoro-3-N-[2-fluoro-5-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl]benzene-1,3-dicarboxamide is O=C(Nc1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ccc(Cc3cc(F)cc(F)c3)cc12)c1ccc(F)c(C(=O)N(c2cc(C(=O)N3CCC[C@H]3CN3CCCC3)ccc2F)c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3ccc(Cc4cc(F)cc(F)c4)cc23)c1.
What is the InChIKey of 1-N,3-N-bis[5-[(3,5-difluorophenyl)methyl]-1-tritylindazol-3-yl]-4-fluoro-3-N-[2-fluoro-5-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl]benzene-1,3-dicarboxamide?
The InChIKey is CYLPVKIFJXCWFN-AREVDUJESA-N. The full InChI is InChI=1S/C90H70F6N8O3/c91-71-48-61(49-72(92)56-71)46-59-35-41-81-77(52-59)84(98-103(81)89(65-22-7-1-8-23-65,66-24-9-2-10-25-66)67-26-11-3-12-27-67)97-86(105)63-37-39-79(95)76(54-63)88(107)102(83-55-64(38-40-80(83)96)87(106)101-45-21-34-75(101)58-100-43-19-20-44-100)85-78-53-60(47-62-50-73(93)57-74(94)51-62)36-42-82(78)104(99-85)90(68-28-13-4-14-29-68,69-30-15-5-16-31-69)70-32-17-6-18-33-70/h1-18,22-33,35-42,48-57,75H,19-21,34,43-47,58H2,(H,97,98,105)/t75-/m0/s1.
What are the key properties of 1-N,3-N-bis[5-[(3,5-difluorophenyl)methyl]-1-tritylindazol-3-yl]-4-fluoro-3-N-[2-fluoro-5-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl]benzene-1,3-dicarboxamide?
1-N,3-N-bis[5-[(3,5-difluorophenyl)methyl]-1-tritylindazol-3-yl]-4-fluoro-3-N-[2-fluoro-5-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl]benzene-1,3-dicarboxamide has a molecular weight of 1425.59 g/mol, XLogP of 19.01, 20 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-bis[5-[(3,5-difluorophenyl)methyl]-1-tritylindazol-3-yl]-4-fluoro-3-N-[2-fluoro-5-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 87556344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).