N-[3-[6-[2-(azetidin-3-yl)ethynyl]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide

C28H26F3N5O2 — CID 163255593

IUPACN-[3-[6-[2-(azetidin-3-yl)ethynyl]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cnc(C#CC2CNC2)c(N2CCOCC2)c1
InChIInChI=1S/C28H26F3N5O2/c1-18-2-4-22(35-27(37)20-6-7-33-26(13-20)28(29,30)31)14-23(18)21-12-25(36-8-10-38-11-9-36)24(34-17-21)5-3-19-15-32-16-19/h2,4,6-7,12-14,17,19,32H,8-11,15-16H2,1H3,(H,35,37)
InChIKeyLMWCGUMZHDEJHA-UHFFFAOYSA-N
MW521.54 g/mol
LogP4.13
Rot. Bonds4

About N-[3-[6-[2-(azetidin-3-yl)ethynyl]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide

N-[3-[6-[2-(azetidin-3-yl)ethynyl]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (PubChem CID 163255593) has the molecular formula C28H26F3N5O2 and a molecular weight of 521.54 g/mol. Its IUPAC name is N-[3-[6-[2-(azetidin-3-yl)ethynyl]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[6-[2-(azetidin-3-yl)ethynyl]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
PubChem CID163255593
Molecular FormulaC28H26F3N5O2
Molecular Weight521.54 g/mol
Exact Mass521.20
IUPAC NameN-[3-[6-[2-(azetidin-3-yl)ethynyl]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cnc(C#CC2CNC2)c(N2CCOCC2)c1
InChIInChI=1S/C28H26F3N5O2/c1-18-2-4-22(35-27(37)20-6-7-33-26(13-20)28(29,30)31)14-23(18)21-12-25(36-8-10-38-11-9-36)24(34-17-21)5-3-19-15-32-16-19/h2,4,6-7,12-14,17,19,32H,8-11,15-16H2,1H3,(H,35,37)
InChIKeyLMWCGUMZHDEJHA-UHFFFAOYSA-N
XLogP4.13
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.54
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[6-[2-(azetidin-3-yl)ethynyl]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The IUPAC name of N-[3-[6-[2-(azetidin-3-yl)ethynyl]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (CID 163255593) is N-[3-[6-[2-(azetidin-3-yl)ethynyl]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.
What is the SMILES notation for N-[3-[6-[2-(azetidin-3-yl)ethynyl]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The canonical SMILES for N-[3-[6-[2-(azetidin-3-yl)ethynyl]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cnc(C#CC2CNC2)c(N2CCOCC2)c1.
What is the InChIKey of N-[3-[6-[2-(azetidin-3-yl)ethynyl]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The InChIKey is LMWCGUMZHDEJHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N5O2/c1-18-2-4-22(35-27(37)20-6-7-33-26(13-20)28(29,30)31)14-23(18)21-12-25(36-8-10-38-11-9-36)24(34-17-21)5-3-19-15-32-16-19/h2,4,6-7,12-14,17,19,32H,8-11,15-16H2,1H3,(H,35,37).
What are the key properties of N-[3-[6-[2-(azetidin-3-yl)ethynyl]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
N-[3-[6-[2-(azetidin-3-yl)ethynyl]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide has a molecular weight of 521.54 g/mol, XLogP of 4.13, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-[2-(azetidin-3-yl)ethynyl]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is sourced from PubChem (CID 163255593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).