5-pyridin-2-yl-2-[2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidin-1-yl]pyrimidine

C40H33F3N4OS — CID 18761359

IUPAC5-pyridin-2-yl-2-[2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidin-1-yl]pyrimidine
SMILESFc1cc(F)c(COCC2CC(SC(c3ccccc3)(c3ccccc3)c3ccccc3)CN2c2ncc(-c3ccccn3)cn2)cc1F
InChIInChI=1S/C40H33F3N4OS/c41-35-22-37(43)36(42)20-28(35)26-48-27-33-21-34(25-47(33)39-45-23-29(24-46-39)38-18-10-11-19-44-38)49-40(30-12-4-1-5-13-30,31-14-6-2-7-15-31)32-16-8-3-9-17-32/h1-20,22-24,33-34H,21,25-27H2
InChIKeyYPGNEWSOTCEGHD-UHFFFAOYSA-N
MW674.79 g/mol
LogP8.85
Rot. Bonds11

About 5-pyridin-2-yl-2-[2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidin-1-yl]pyrimidine

5-pyridin-2-yl-2-[2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidin-1-yl]pyrimidine (PubChem CID 18761359) has the molecular formula C40H33F3N4OS and a molecular weight of 674.79 g/mol. Its IUPAC name is 5-pyridin-2-yl-2-[2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidin-1-yl]pyrimidine.

Molecular Properties

Compound Name5-pyridin-2-yl-2-[2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidin-1-yl]pyrimidine
PubChem CID18761359
Molecular FormulaC40H33F3N4OS
Molecular Weight674.79 g/mol
Exact Mass674.23
IUPAC Name5-pyridin-2-yl-2-[2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidin-1-yl]pyrimidine
SMILESFc1cc(F)c(COCC2CC(SC(c3ccccc3)(c3ccccc3)c3ccccc3)CN2c2ncc(-c3ccccn3)cn2)cc1F
InChIInChI=1S/C40H33F3N4OS/c41-35-22-37(43)36(42)20-28(35)26-48-27-33-21-34(25-47(33)39-45-23-29(24-46-39)38-18-10-11-19-44-38)49-40(30-12-4-1-5-13-30,31-14-6-2-7-15-31)32-16-8-3-9-17-32/h1-20,22-24,33-34H,21,25-27H2
InChIKeyYPGNEWSOTCEGHD-UHFFFAOYSA-N
XLogP8.85
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.79
LogP ≤ 58.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-pyridin-2-yl-2-[2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidin-1-yl]pyrimidine?
The IUPAC name of 5-pyridin-2-yl-2-[2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidin-1-yl]pyrimidine (CID 18761359) is 5-pyridin-2-yl-2-[2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidin-1-yl]pyrimidine.
What is the SMILES notation for 5-pyridin-2-yl-2-[2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidin-1-yl]pyrimidine?
The canonical SMILES for 5-pyridin-2-yl-2-[2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidin-1-yl]pyrimidine is Fc1cc(F)c(COCC2CC(SC(c3ccccc3)(c3ccccc3)c3ccccc3)CN2c2ncc(-c3ccccn3)cn2)cc1F.
What is the InChIKey of 5-pyridin-2-yl-2-[2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidin-1-yl]pyrimidine?
The InChIKey is YPGNEWSOTCEGHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H33F3N4OS/c41-35-22-37(43)36(42)20-28(35)26-48-27-33-21-34(25-47(33)39-45-23-29(24-46-39)38-18-10-11-19-44-38)49-40(30-12-4-1-5-13-30,31-14-6-2-7-15-31)32-16-8-3-9-17-32/h1-20,22-24,33-34H,21,25-27H2.
What are the key properties of 5-pyridin-2-yl-2-[2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidin-1-yl]pyrimidine?
5-pyridin-2-yl-2-[2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidin-1-yl]pyrimidine has a molecular weight of 674.79 g/mol, XLogP of 8.85, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pyridin-2-yl-2-[2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidin-1-yl]pyrimidine is sourced from PubChem (CID 18761359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).