N-[[4-(dimethylamino)phenyl]methyl]-6-[1-[2-(trifluoromethyl)-1,6-naphthyridin-5-yl]pyrazol-4-yl]pyridine-2-carboxamide

C27H22F3N7O — CID 24737472

IUPACN-[[4-(dimethylamino)phenyl]methyl]-6-[1-[2-(trifluoromethyl)-1,6-naphthyridin-5-yl]pyrazol-4-yl]pyridine-2-carboxamide
SMILESCN(C)c1ccc(CNC(=O)c2cccc(-c3cnn(-c4nccc5nc(C(F)(F)F)ccc45)c3)n2)cc1
InChIInChI=1S/C27H22F3N7O/c1-36(2)19-8-6-17(7-9-19)14-32-26(38)23-5-3-4-21(34-23)18-15-33-37(16-18)25-20-10-11-24(27(28,29)30)35-22(20)12-13-31-25/h3-13,15-16H,14H2,1-2H3,(H,32,38)
InChIKeyBMBRVNOWSQTKCT-UHFFFAOYSA-N
MW517.52 g/mol
LogP4.89
Rot. Bonds6

About N-[[4-(dimethylamino)phenyl]methyl]-6-[1-[2-(trifluoromethyl)-1,6-naphthyridin-5-yl]pyrazol-4-yl]pyridine-2-carboxamide

N-[[4-(dimethylamino)phenyl]methyl]-6-[1-[2-(trifluoromethyl)-1,6-naphthyridin-5-yl]pyrazol-4-yl]pyridine-2-carboxamide (PubChem CID 24737472) has the molecular formula C27H22F3N7O and a molecular weight of 517.52 g/mol. Its IUPAC name is N-[[4-(dimethylamino)phenyl]methyl]-6-[1-[2-(trifluoromethyl)-1,6-naphthyridin-5-yl]pyrazol-4-yl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[[4-(dimethylamino)phenyl]methyl]-6-[1-[2-(trifluoromethyl)-1,6-naphthyridin-5-yl]pyrazol-4-yl]pyridine-2-carboxamide
PubChem CID24737472
Molecular FormulaC27H22F3N7O
Molecular Weight517.52 g/mol
Exact Mass517.18
IUPAC NameN-[[4-(dimethylamino)phenyl]methyl]-6-[1-[2-(trifluoromethyl)-1,6-naphthyridin-5-yl]pyrazol-4-yl]pyridine-2-carboxamide
SMILESCN(C)c1ccc(CNC(=O)c2cccc(-c3cnn(-c4nccc5nc(C(F)(F)F)ccc45)c3)n2)cc1
InChIInChI=1S/C27H22F3N7O/c1-36(2)19-8-6-17(7-9-19)14-32-26(38)23-5-3-4-21(34-23)18-15-33-37(16-18)25-20-10-11-24(27(28,29)30)35-22(20)12-13-31-25/h3-13,15-16H,14H2,1-2H3,(H,32,38)
InChIKeyBMBRVNOWSQTKCT-UHFFFAOYSA-N
XLogP4.89
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.52
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-6-[1-[2-(trifluoromethyl)-1,6-naphthyridin-5-yl]pyrazol-4-yl]pyridine-2-carboxamide?
The IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-6-[1-[2-(trifluoromethyl)-1,6-naphthyridin-5-yl]pyrazol-4-yl]pyridine-2-carboxamide (CID 24737472) is N-[[4-(dimethylamino)phenyl]methyl]-6-[1-[2-(trifluoromethyl)-1,6-naphthyridin-5-yl]pyrazol-4-yl]pyridine-2-carboxamide.
What is the SMILES notation for N-[[4-(dimethylamino)phenyl]methyl]-6-[1-[2-(trifluoromethyl)-1,6-naphthyridin-5-yl]pyrazol-4-yl]pyridine-2-carboxamide?
The canonical SMILES for N-[[4-(dimethylamino)phenyl]methyl]-6-[1-[2-(trifluoromethyl)-1,6-naphthyridin-5-yl]pyrazol-4-yl]pyridine-2-carboxamide is CN(C)c1ccc(CNC(=O)c2cccc(-c3cnn(-c4nccc5nc(C(F)(F)F)ccc45)c3)n2)cc1.
What is the InChIKey of N-[[4-(dimethylamino)phenyl]methyl]-6-[1-[2-(trifluoromethyl)-1,6-naphthyridin-5-yl]pyrazol-4-yl]pyridine-2-carboxamide?
The InChIKey is BMBRVNOWSQTKCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N7O/c1-36(2)19-8-6-17(7-9-19)14-32-26(38)23-5-3-4-21(34-23)18-15-33-37(16-18)25-20-10-11-24(27(28,29)30)35-22(20)12-13-31-25/h3-13,15-16H,14H2,1-2H3,(H,32,38).
What are the key properties of N-[[4-(dimethylamino)phenyl]methyl]-6-[1-[2-(trifluoromethyl)-1,6-naphthyridin-5-yl]pyrazol-4-yl]pyridine-2-carboxamide?
N-[[4-(dimethylamino)phenyl]methyl]-6-[1-[2-(trifluoromethyl)-1,6-naphthyridin-5-yl]pyrazol-4-yl]pyridine-2-carboxamide has a molecular weight of 517.52 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(dimethylamino)phenyl]methyl]-6-[1-[2-(trifluoromethyl)-1,6-naphthyridin-5-yl]pyrazol-4-yl]pyridine-2-carboxamide is sourced from PubChem (CID 24737472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).