N-[3-[6-[2-(1-acetylazetidin-3-yl)ethynyl]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide

C30H28F3N5O3 — CID 163255642

IUPACN-[3-[6-[2-(1-acetylazetidin-3-yl)ethynyl]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESCC(=O)N1CC(C#Cc2ncc(-c3cc(NC(=O)c4ccnc(C(F)(F)F)c4)ccc3C)cc2N2CCOCC2)C1
InChIInChI=1S/C30H28F3N5O3/c1-19-3-5-24(36-29(40)22-7-8-34-28(14-22)30(31,32)33)15-25(19)23-13-27(37-9-11-41-12-10-37)26(35-16-23)6-4-21-17-38(18-21)20(2)39/h3,5,7-8,13-16,21H,9-12,17-18H2,1-2H3,(H,36,40)
InChIKeyURGMWLPRPFTYML-UHFFFAOYSA-N
MW563.58 g/mol
LogP4.39
Rot. Bonds4

About N-[3-[6-[2-(1-acetylazetidin-3-yl)ethynyl]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide

N-[3-[6-[2-(1-acetylazetidin-3-yl)ethynyl]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (PubChem CID 163255642) has the molecular formula C30H28F3N5O3 and a molecular weight of 563.58 g/mol. Its IUPAC name is N-[3-[6-[2-(1-acetylazetidin-3-yl)ethynyl]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[6-[2-(1-acetylazetidin-3-yl)ethynyl]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
PubChem CID163255642
Molecular FormulaC30H28F3N5O3
Molecular Weight563.58 g/mol
Exact Mass563.21
IUPAC NameN-[3-[6-[2-(1-acetylazetidin-3-yl)ethynyl]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESCC(=O)N1CC(C#Cc2ncc(-c3cc(NC(=O)c4ccnc(C(F)(F)F)c4)ccc3C)cc2N2CCOCC2)C1
InChIInChI=1S/C30H28F3N5O3/c1-19-3-5-24(36-29(40)22-7-8-34-28(14-22)30(31,32)33)15-25(19)23-13-27(37-9-11-41-12-10-37)26(35-16-23)6-4-21-17-38(18-21)20(2)39/h3,5,7-8,13-16,21H,9-12,17-18H2,1-2H3,(H,36,40)
InChIKeyURGMWLPRPFTYML-UHFFFAOYSA-N
XLogP4.39
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.58
LogP ≤ 54.39
H-Bond Donors ≤ 51
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-(1-acetylazetidin-3-yl)ethynyl]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The IUPAC name of N-[3-[6-[2-(1-acetylazetidin-3-yl)ethynyl]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (CID 163255642) is N-[3-[6-[2-(1-acetylazetidin-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-(1-acetylazetidin-3-yl)ethynyl]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The canonical SMILES for N-[3-[6-[2-(1-acetylazetidin-3-yl)ethynyl]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is CC(=O)N1CC(C#Cc2ncc(-c3cc(NC(=O)c4ccnc(C(F)(F)F)c4)ccc3C)cc2N2CCOCC2)C1.
What is the InChIKey of N-[3-[6-[2-(1-acetylazetidin-3-yl)ethynyl]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The InChIKey is URGMWLPRPFTYML-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F3N5O3/c1-19-3-5-24(36-29(40)22-7-8-34-28(14-22)30(31,32)33)15-25(19)23-13-27(37-9-11-41-12-10-37)26(35-16-23)6-4-21-17-38(18-21)20(2)39/h3,5,7-8,13-16,21H,9-12,17-18H2,1-2H3,(H,36,40).
What are the key properties of N-[3-[6-[2-(1-acetylazetidin-3-yl)ethynyl]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
N-[3-[6-[2-(1-acetylazetidin-3-yl)ethynyl]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide has a molecular weight of 563.58 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-[2-(1-acetylazetidin-3-yl)ethynyl]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is sourced from PubChem (CID 163255642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).