N-[5-[5-(3-hydroxyoxetan-3-yl)-6-methoxy-3-pyridinyl]-6-methyl-3-pyridinyl]-2-(trifluoromethyl)pyridine-4-carboxamide

C22H19F3N4O4 — CID 134609440

IUPACN-[5-[5-(3-hydroxyoxetan-3-yl)-6-methoxy-3-pyridinyl]-6-methyl-3-pyridinyl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESCOc1ncc(-c2cc(NC(=O)c3ccnc(C(F)(F)F)c3)cnc2C)cc1C1(O)COC1
InChIInChI=1S/C22H19F3N4O4/c1-12-16(14-5-17(20(32-2)28-8-14)21(31)10-33-11-21)7-15(9-27-12)29-19(30)13-3-4-26-18(6-13)22(23,24)25/h3-9,31H,10-11H2,1-2H3,(H,29,30)
InChIKeyUPDCRFMSKQBTEF-UHFFFAOYSA-N
MW460.41 g/mol
LogP3.34
Rot. Bonds5

About N-[5-[5-(3-hydroxyoxetan-3-yl)-6-methoxy-3-pyridinyl]-6-methyl-3-pyridinyl]-2-(trifluoromethyl)pyridine-4-carboxamide

N-[5-[5-(3-hydroxyoxetan-3-yl)-6-methoxy-3-pyridinyl]-6-methyl-3-pyridinyl]-2-(trifluoromethyl)pyridine-4-carboxamide (PubChem CID 134609440) has the molecular formula C22H19F3N4O4 and a molecular weight of 460.41 g/mol. Its IUPAC name is N-[5-[5-(3-hydroxyoxetan-3-yl)-6-methoxy-3-pyridinyl]-6-methyl-3-pyridinyl]-2-(trifluoromethyl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[5-[5-(3-hydroxyoxetan-3-yl)-6-methoxy-3-pyridinyl]-6-methyl-3-pyridinyl]-2-(trifluoromethyl)pyridine-4-carboxamide
PubChem CID134609440
Molecular FormulaC22H19F3N4O4
Molecular Weight460.41 g/mol
Exact Mass460.14
IUPAC NameN-[5-[5-(3-hydroxyoxetan-3-yl)-6-methoxy-3-pyridinyl]-6-methyl-3-pyridinyl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESCOc1ncc(-c2cc(NC(=O)c3ccnc(C(F)(F)F)c3)cnc2C)cc1C1(O)COC1
InChIInChI=1S/C22H19F3N4O4/c1-12-16(14-5-17(20(32-2)28-8-14)21(31)10-33-11-21)7-15(9-27-12)29-19(30)13-3-4-26-18(6-13)22(23,24)25/h3-9,31H,10-11H2,1-2H3,(H,29,30)
InChIKeyUPDCRFMSKQBTEF-UHFFFAOYSA-N
XLogP3.34
TPSA106.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.41
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-[5-(3-hydroxyoxetan-3-yl)-6-methoxy-3-pyridinyl]-6-methyl-3-pyridinyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The IUPAC name of N-[5-[5-(3-hydroxyoxetan-3-yl)-6-methoxy-3-pyridinyl]-6-methyl-3-pyridinyl]-2-(trifluoromethyl)pyridine-4-carboxamide (CID 134609440) is N-[5-[5-(3-hydroxyoxetan-3-yl)-6-methoxy-3-pyridinyl]-6-methyl-3-pyridinyl]-2-(trifluoromethyl)pyridine-4-carboxamide.
What is the SMILES notation for N-[5-[5-(3-hydroxyoxetan-3-yl)-6-methoxy-3-pyridinyl]-6-methyl-3-pyridinyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The canonical SMILES for N-[5-[5-(3-hydroxyoxetan-3-yl)-6-methoxy-3-pyridinyl]-6-methyl-3-pyridinyl]-2-(trifluoromethyl)pyridine-4-carboxamide is COc1ncc(-c2cc(NC(=O)c3ccnc(C(F)(F)F)c3)cnc2C)cc1C1(O)COC1.
What is the InChIKey of N-[5-[5-(3-hydroxyoxetan-3-yl)-6-methoxy-3-pyridinyl]-6-methyl-3-pyridinyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The InChIKey is UPDCRFMSKQBTEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4O4/c1-12-16(14-5-17(20(32-2)28-8-14)21(31)10-33-11-21)7-15(9-27-12)29-19(30)13-3-4-26-18(6-13)22(23,24)25/h3-9,31H,10-11H2,1-2H3,(H,29,30).
What are the key properties of N-[5-[5-(3-hydroxyoxetan-3-yl)-6-methoxy-3-pyridinyl]-6-methyl-3-pyridinyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
N-[5-[5-(3-hydroxyoxetan-3-yl)-6-methoxy-3-pyridinyl]-6-methyl-3-pyridinyl]-2-(trifluoromethyl)pyridine-4-carboxamide has a molecular weight of 460.41 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[5-(3-hydroxyoxetan-3-yl)-6-methoxy-3-pyridinyl]-6-methyl-3-pyridinyl]-2-(trifluoromethyl)pyridine-4-carboxamide is sourced from PubChem (CID 134609440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).