N-[4-methyl-3-[5-morpholin-4-yl-6-[2-(oxan-4-yl)ethynyl]-3-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide

C30H29F3N4O3 — CID 163255614

IUPACN-[4-methyl-3-[5-morpholin-4-yl-6-[2-(oxan-4-yl)ethynyl]-3-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cnc(C#CC2CCOCC2)c(N2CCOCC2)c1
InChIInChI=1S/C30H29F3N4O3/c1-20-2-4-24(36-29(38)22-6-9-34-28(17-22)30(31,32)33)18-25(20)23-16-27(37-10-14-40-15-11-37)26(35-19-23)5-3-21-7-12-39-13-8-21/h2,4,6,9,16-19,21H,7-8,10-15H2,1H3,(H,36,38)
InChIKeyQISLWQWTBAUVGF-UHFFFAOYSA-N
MW550.58 g/mol
LogP5.34
Rot. Bonds4

About N-[4-methyl-3-[5-morpholin-4-yl-6-[2-(oxan-4-yl)ethynyl]-3-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide

N-[4-methyl-3-[5-morpholin-4-yl-6-[2-(oxan-4-yl)ethynyl]-3-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (PubChem CID 163255614) has the molecular formula C30H29F3N4O3 and a molecular weight of 550.58 g/mol. Its IUPAC name is N-[4-methyl-3-[5-morpholin-4-yl-6-[2-(oxan-4-yl)ethynyl]-3-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[4-methyl-3-[5-morpholin-4-yl-6-[2-(oxan-4-yl)ethynyl]-3-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
PubChem CID163255614
Molecular FormulaC30H29F3N4O3
Molecular Weight550.58 g/mol
Exact Mass550.22
IUPAC NameN-[4-methyl-3-[5-morpholin-4-yl-6-[2-(oxan-4-yl)ethynyl]-3-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cnc(C#CC2CCOCC2)c(N2CCOCC2)c1
InChIInChI=1S/C30H29F3N4O3/c1-20-2-4-24(36-29(38)22-6-9-34-28(17-22)30(31,32)33)18-25(20)23-16-27(37-10-14-40-15-11-37)26(35-19-23)5-3-21-7-12-39-13-8-21/h2,4,6,9,16-19,21H,7-8,10-15H2,1H3,(H,36,38)
InChIKeyQISLWQWTBAUVGF-UHFFFAOYSA-N
XLogP5.34
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.58
LogP ≤ 55.34
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-[4-methyl-3-[5-morpholin-4-yl-6-[2-(oxan-4-yl)ethynyl]-3-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The IUPAC name of N-[4-methyl-3-[5-morpholin-4-yl-6-[2-(oxan-4-yl)ethynyl]-3-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (CID 163255614) is N-[4-methyl-3-[5-morpholin-4-yl-6-[2-(oxan-4-yl)ethynyl]-3-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.
What is the SMILES notation for N-[4-methyl-3-[5-morpholin-4-yl-6-[2-(oxan-4-yl)ethynyl]-3-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The canonical SMILES for N-[4-methyl-3-[5-morpholin-4-yl-6-[2-(oxan-4-yl)ethynyl]-3-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cnc(C#CC2CCOCC2)c(N2CCOCC2)c1.
What is the InChIKey of N-[4-methyl-3-[5-morpholin-4-yl-6-[2-(oxan-4-yl)ethynyl]-3-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The InChIKey is QISLWQWTBAUVGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N4O3/c1-20-2-4-24(36-29(38)22-6-9-34-28(17-22)30(31,32)33)18-25(20)23-16-27(37-10-14-40-15-11-37)26(35-19-23)5-3-21-7-12-39-13-8-21/h2,4,6,9,16-19,21H,7-8,10-15H2,1H3,(H,36,38).
What are the key properties of N-[4-methyl-3-[5-morpholin-4-yl-6-[2-(oxan-4-yl)ethynyl]-3-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
N-[4-methyl-3-[5-morpholin-4-yl-6-[2-(oxan-4-yl)ethynyl]-3-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide has a molecular weight of 550.58 g/mol, XLogP of 5.34, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-[5-morpholin-4-yl-6-[2-(oxan-4-yl)ethynyl]-3-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is sourced from PubChem (CID 163255614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).