6-(3-hydroxypropylamino)-5-(6-methoxy-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide

C22H21F3N4O4 — CID 118195119

IUPAC6-(3-hydroxypropylamino)-5-(6-methoxy-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cnc2NCCCO)cn1
InChIInChI=1S/C22H21F3N4O4/c1-32-19-8-3-14(12-27-19)18-11-15(13-28-20(18)26-9-2-10-30)21(31)29-16-4-6-17(7-5-16)33-22(23,24)25/h3-8,11-13,30H,2,9-10H2,1H3,(H,26,28)(H,29,31)
InChIKeyOCIDMEUNQMLRMU-UHFFFAOYSA-N
MW462.43 g/mol
LogP4.10
Rot. Bonds9

About 6-(3-hydroxypropylamino)-5-(6-methoxy-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide

6-(3-hydroxypropylamino)-5-(6-methoxy-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide (PubChem CID 118195119) has the molecular formula C22H21F3N4O4 and a molecular weight of 462.43 g/mol. Its IUPAC name is 6-(3-hydroxypropylamino)-5-(6-methoxy-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(3-hydroxypropylamino)-5-(6-methoxy-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
PubChem CID118195119
Molecular FormulaC22H21F3N4O4
Molecular Weight462.43 g/mol
Exact Mass462.15
IUPAC Name6-(3-hydroxypropylamino)-5-(6-methoxy-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cnc2NCCCO)cn1
InChIInChI=1S/C22H21F3N4O4/c1-32-19-8-3-14(12-27-19)18-11-15(13-28-20(18)26-9-2-10-30)21(31)29-16-4-6-17(7-5-16)33-22(23,24)25/h3-8,11-13,30H,2,9-10H2,1H3,(H,26,28)(H,29,31)
InChIKeyOCIDMEUNQMLRMU-UHFFFAOYSA-N
XLogP4.10
TPSA105.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.43
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(3-hydroxypropylamino)-5-(6-methoxy-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
The IUPAC name of 6-(3-hydroxypropylamino)-5-(6-methoxy-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide (CID 118195119) is 6-(3-hydroxypropylamino)-5-(6-methoxy-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-(3-hydroxypropylamino)-5-(6-methoxy-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
The canonical SMILES for 6-(3-hydroxypropylamino)-5-(6-methoxy-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide is COc1ccc(-c2cc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cnc2NCCCO)cn1.
What is the InChIKey of 6-(3-hydroxypropylamino)-5-(6-methoxy-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
The InChIKey is OCIDMEUNQMLRMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O4/c1-32-19-8-3-14(12-27-19)18-11-15(13-28-20(18)26-9-2-10-30)21(31)29-16-4-6-17(7-5-16)33-22(23,24)25/h3-8,11-13,30H,2,9-10H2,1H3,(H,26,28)(H,29,31).
What are the key properties of 6-(3-hydroxypropylamino)-5-(6-methoxy-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
6-(3-hydroxypropylamino)-5-(6-methoxy-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide has a molecular weight of 462.43 g/mol, XLogP of 4.10, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-hydroxypropylamino)-5-(6-methoxy-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 118195119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).