N-[5-[(3,5-difluorophenyl)methyl]-1-tritylindazol-3-yl]-2-fluoro-5-[2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]benzamide

C50H44F3N5O2 — CID 68671687

IUPACN-[5-[(3,5-difluorophenyl)methyl]-1-tritylindazol-3-yl]-2-fluoro-5-[2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]benzamide
SMILESO=C(Nc1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ccc(Cc3cc(F)cc(F)c3)cc12)c1cc(C(=O)N2CCCC2CN2CCCC2)ccc1F
InChIInChI=1S/C50H44F3N5O2/c51-40-28-35(29-41(52)32-40)27-34-20-23-46-44(30-34)47(55-58(46)50(37-13-4-1-5-14-37,38-15-6-2-7-16-38)39-17-8-3-9-18-39)54-48(59)43-31-36(21-22-45(43)53)49(60)57-26-12-19-42(57)33-56-24-10-11-25-56/h1-9,13-18,20-23,28-32,42H,10-12,19,24-27,33H2,(H,54,55,59)
InChIKeyVPRKUFOPIDTBKU-UHFFFAOYSA-N
MW803.93 g/mol
LogP9.84
Rot. Bonds11

About N-[5-[(3,5-difluorophenyl)methyl]-1-tritylindazol-3-yl]-2-fluoro-5-[2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]benzamide

N-[5-[(3,5-difluorophenyl)methyl]-1-tritylindazol-3-yl]-2-fluoro-5-[2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]benzamide (PubChem CID 68671687) has the molecular formula C50H44F3N5O2 and a molecular weight of 803.93 g/mol. Its IUPAC name is N-[5-[(3,5-difluorophenyl)methyl]-1-tritylindazol-3-yl]-2-fluoro-5-[2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]benzamide.

Molecular Properties

Compound NameN-[5-[(3,5-difluorophenyl)methyl]-1-tritylindazol-3-yl]-2-fluoro-5-[2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]benzamide
PubChem CID68671687
Molecular FormulaC50H44F3N5O2
Molecular Weight803.93 g/mol
Exact Mass803.34
IUPAC NameN-[5-[(3,5-difluorophenyl)methyl]-1-tritylindazol-3-yl]-2-fluoro-5-[2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]benzamide
SMILESO=C(Nc1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ccc(Cc3cc(F)cc(F)c3)cc12)c1cc(C(=O)N2CCCC2CN2CCCC2)ccc1F
InChIInChI=1S/C50H44F3N5O2/c51-40-28-35(29-41(52)32-40)27-34-20-23-46-44(30-34)47(55-58(46)50(37-13-4-1-5-14-37,38-15-6-2-7-16-38)39-17-8-3-9-18-39)54-48(59)43-31-36(21-22-45(43)53)49(60)57-26-12-19-42(57)33-56-24-10-11-25-56/h1-9,13-18,20-23,28-32,42H,10-12,19,24-27,33H2,(H,54,55,59)
InChIKeyVPRKUFOPIDTBKU-UHFFFAOYSA-N
XLogP9.84
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.93
LogP ≤ 59.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 N-[5-[(3,5-difluorophenyl)methyl]-1-tritylindazol-3-yl]-2-fluoro-5-[2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]benzamide?
The IUPAC name of N-[5-[(3,5-difluorophenyl)methyl]-1-tritylindazol-3-yl]-2-fluoro-5-[2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]benzamide (CID 68671687) is N-[5-[(3,5-difluorophenyl)methyl]-1-tritylindazol-3-yl]-2-fluoro-5-[2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]benzamide.
What is the SMILES notation for N-[5-[(3,5-difluorophenyl)methyl]-1-tritylindazol-3-yl]-2-fluoro-5-[2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]benzamide?
The canonical SMILES for N-[5-[(3,5-difluorophenyl)methyl]-1-tritylindazol-3-yl]-2-fluoro-5-[2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]benzamide is O=C(Nc1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ccc(Cc3cc(F)cc(F)c3)cc12)c1cc(C(=O)N2CCCC2CN2CCCC2)ccc1F.
What is the InChIKey of N-[5-[(3,5-difluorophenyl)methyl]-1-tritylindazol-3-yl]-2-fluoro-5-[2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]benzamide?
The InChIKey is VPRKUFOPIDTBKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H44F3N5O2/c51-40-28-35(29-41(52)32-40)27-34-20-23-46-44(30-34)47(55-58(46)50(37-13-4-1-5-14-37,38-15-6-2-7-16-38)39-17-8-3-9-18-39)54-48(59)43-31-36(21-22-45(43)53)49(60)57-26-12-19-42(57)33-56-24-10-11-25-56/h1-9,13-18,20-23,28-32,42H,10-12,19,24-27,33H2,(H,54,55,59).
What are the key properties of N-[5-[(3,5-difluorophenyl)methyl]-1-tritylindazol-3-yl]-2-fluoro-5-[2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]benzamide?
N-[5-[(3,5-difluorophenyl)methyl]-1-tritylindazol-3-yl]-2-fluoro-5-[2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]benzamide has a molecular weight of 803.93 g/mol, XLogP of 9.84, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3,5-difluorophenyl)methyl]-1-tritylindazol-3-yl]-2-fluoro-5-[2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]benzamide is sourced from PubChem (CID 68671687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).