2-(1,1-difluoroethyl)-N-[3-[3-(3-fluorooxetan-3-yl)-5-(3-hydroxyoxetan-3-yl)phenyl]-4-methylphenyl]pyridine-4-carboxamide

C27H25F3N2O4 — CID 134609413

IUPAC2-(1,1-difluoroethyl)-N-[3-[3-(3-fluorooxetan-3-yl)-5-(3-hydroxyoxetan-3-yl)phenyl]-4-methylphenyl]pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(C)(F)F)c2)cc1-c1cc(C2(O)COC2)cc(C2(F)COC2)c1
InChIInChI=1S/C27H25F3N2O4/c1-16-3-4-21(32-24(33)17-5-6-31-23(9-17)25(2,28)29)11-22(16)18-7-19(26(30)12-35-13-26)10-20(8-18)27(34)14-36-15-27/h3-11,34H,12-15H2,1-2H3,(H,32,33)
InChIKeyGVUYCFJZBKKCKQ-UHFFFAOYSA-N
MW498.50 g/mol
LogP4.83
Rot. Bonds6

About 2-(1,1-difluoroethyl)-N-[3-[3-(3-fluorooxetan-3-yl)-5-(3-hydroxyoxetan-3-yl)phenyl]-4-methylphenyl]pyridine-4-carboxamide

2-(1,1-difluoroethyl)-N-[3-[3-(3-fluorooxetan-3-yl)-5-(3-hydroxyoxetan-3-yl)phenyl]-4-methylphenyl]pyridine-4-carboxamide (PubChem CID 134609413) has the molecular formula C27H25F3N2O4 and a molecular weight of 498.50 g/mol. Its IUPAC name is 2-(1,1-difluoroethyl)-N-[3-[3-(3-fluorooxetan-3-yl)-5-(3-hydroxyoxetan-3-yl)phenyl]-4-methylphenyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-(1,1-difluoroethyl)-N-[3-[3-(3-fluorooxetan-3-yl)-5-(3-hydroxyoxetan-3-yl)phenyl]-4-methylphenyl]pyridine-4-carboxamide
PubChem CID134609413
Molecular FormulaC27H25F3N2O4
Molecular Weight498.50 g/mol
Exact Mass498.18
IUPAC Name2-(1,1-difluoroethyl)-N-[3-[3-(3-fluorooxetan-3-yl)-5-(3-hydroxyoxetan-3-yl)phenyl]-4-methylphenyl]pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(C)(F)F)c2)cc1-c1cc(C2(O)COC2)cc(C2(F)COC2)c1
InChIInChI=1S/C27H25F3N2O4/c1-16-3-4-21(32-24(33)17-5-6-31-23(9-17)25(2,28)29)11-22(16)18-7-19(26(30)12-35-13-26)10-20(8-18)27(34)14-36-15-27/h3-11,34H,12-15H2,1-2H3,(H,32,33)
InChIKeyGVUYCFJZBKKCKQ-UHFFFAOYSA-N
XLogP4.83
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.50
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-difluoroethyl)-N-[3-[3-(3-fluorooxetan-3-yl)-5-(3-hydroxyoxetan-3-yl)phenyl]-4-methylphenyl]pyridine-4-carboxamide?
The IUPAC name of 2-(1,1-difluoroethyl)-N-[3-[3-(3-fluorooxetan-3-yl)-5-(3-hydroxyoxetan-3-yl)phenyl]-4-methylphenyl]pyridine-4-carboxamide (CID 134609413) is 2-(1,1-difluoroethyl)-N-[3-[3-(3-fluorooxetan-3-yl)-5-(3-hydroxyoxetan-3-yl)phenyl]-4-methylphenyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-(1,1-difluoroethyl)-N-[3-[3-(3-fluorooxetan-3-yl)-5-(3-hydroxyoxetan-3-yl)phenyl]-4-methylphenyl]pyridine-4-carboxamide?
The canonical SMILES for 2-(1,1-difluoroethyl)-N-[3-[3-(3-fluorooxetan-3-yl)-5-(3-hydroxyoxetan-3-yl)phenyl]-4-methylphenyl]pyridine-4-carboxamide is Cc1ccc(NC(=O)c2ccnc(C(C)(F)F)c2)cc1-c1cc(C2(O)COC2)cc(C2(F)COC2)c1.
What is the InChIKey of 2-(1,1-difluoroethyl)-N-[3-[3-(3-fluorooxetan-3-yl)-5-(3-hydroxyoxetan-3-yl)phenyl]-4-methylphenyl]pyridine-4-carboxamide?
The InChIKey is GVUYCFJZBKKCKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N2O4/c1-16-3-4-21(32-24(33)17-5-6-31-23(9-17)25(2,28)29)11-22(16)18-7-19(26(30)12-35-13-26)10-20(8-18)27(34)14-36-15-27/h3-11,34H,12-15H2,1-2H3,(H,32,33).
What are the key properties of 2-(1,1-difluoroethyl)-N-[3-[3-(3-fluorooxetan-3-yl)-5-(3-hydroxyoxetan-3-yl)phenyl]-4-methylphenyl]pyridine-4-carboxamide?
2-(1,1-difluoroethyl)-N-[3-[3-(3-fluorooxetan-3-yl)-5-(3-hydroxyoxetan-3-yl)phenyl]-4-methylphenyl]pyridine-4-carboxamide has a molecular weight of 498.50 g/mol, XLogP of 4.83, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-difluoroethyl)-N-[3-[3-(3-fluorooxetan-3-yl)-5-(3-hydroxyoxetan-3-yl)phenyl]-4-methylphenyl]pyridine-4-carboxamide is sourced from PubChem (CID 134609413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).