N-[(5,6-dimethoxy-2-pyridinyl)methyl]-5-(5-fluoro-3-pyridinyl)-2-(5-methyl-3-pyridinyl)pyridine-4-carboxamide

C25H22FN5O3 — CID 118715611

IUPACN-[(5,6-dimethoxy-2-pyridinyl)methyl]-5-(5-fluoro-3-pyridinyl)-2-(5-methyl-3-pyridinyl)pyridine-4-carboxamide
SMILESCOc1ccc(CNC(=O)c2cc(-c3cncc(C)c3)ncc2-c2cncc(F)c2)nc1OC
InChIInChI=1S/C25H22FN5O3/c1-15-6-17(11-27-9-15)22-8-20(21(14-29-22)16-7-18(26)12-28-10-16)24(32)30-13-19-4-5-23(33-2)25(31-19)34-3/h4-12,14H,13H2,1-3H3,(H,30,32)
InChIKeyUJMDATBPVONIEY-UHFFFAOYSA-N
MW459.48 g/mol
LogP4.00
Rot. Bonds7

About N-[(5,6-dimethoxy-2-pyridinyl)methyl]-5-(5-fluoro-3-pyridinyl)-2-(5-methyl-3-pyridinyl)pyridine-4-carboxamide

N-[(5,6-dimethoxy-2-pyridinyl)methyl]-5-(5-fluoro-3-pyridinyl)-2-(5-methyl-3-pyridinyl)pyridine-4-carboxamide (PubChem CID 118715611) has the molecular formula C25H22FN5O3 and a molecular weight of 459.48 g/mol. Its IUPAC name is N-[(5,6-dimethoxy-2-pyridinyl)methyl]-5-(5-fluoro-3-pyridinyl)-2-(5-methyl-3-pyridinyl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(5,6-dimethoxy-2-pyridinyl)methyl]-5-(5-fluoro-3-pyridinyl)-2-(5-methyl-3-pyridinyl)pyridine-4-carboxamide
PubChem CID118715611
Molecular FormulaC25H22FN5O3
Molecular Weight459.48 g/mol
Exact Mass459.17
IUPAC NameN-[(5,6-dimethoxy-2-pyridinyl)methyl]-5-(5-fluoro-3-pyridinyl)-2-(5-methyl-3-pyridinyl)pyridine-4-carboxamide
SMILESCOc1ccc(CNC(=O)c2cc(-c3cncc(C)c3)ncc2-c2cncc(F)c2)nc1OC
InChIInChI=1S/C25H22FN5O3/c1-15-6-17(11-27-9-15)22-8-20(21(14-29-22)16-7-18(26)12-28-10-16)24(32)30-13-19-4-5-23(33-2)25(31-19)34-3/h4-12,14H,13H2,1-3H3,(H,30,32)
InChIKeyUJMDATBPVONIEY-UHFFFAOYSA-N
XLogP4.00
TPSA99.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.48
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(5,6-dimethoxy-2-pyridinyl)methyl]-5-(5-fluoro-3-pyridinyl)-2-(5-methyl-3-pyridinyl)pyridine-4-carboxamide?
The IUPAC name of N-[(5,6-dimethoxy-2-pyridinyl)methyl]-5-(5-fluoro-3-pyridinyl)-2-(5-methyl-3-pyridinyl)pyridine-4-carboxamide (CID 118715611) is N-[(5,6-dimethoxy-2-pyridinyl)methyl]-5-(5-fluoro-3-pyridinyl)-2-(5-methyl-3-pyridinyl)pyridine-4-carboxamide.
What is the SMILES notation for N-[(5,6-dimethoxy-2-pyridinyl)methyl]-5-(5-fluoro-3-pyridinyl)-2-(5-methyl-3-pyridinyl)pyridine-4-carboxamide?
The canonical SMILES for N-[(5,6-dimethoxy-2-pyridinyl)methyl]-5-(5-fluoro-3-pyridinyl)-2-(5-methyl-3-pyridinyl)pyridine-4-carboxamide is COc1ccc(CNC(=O)c2cc(-c3cncc(C)c3)ncc2-c2cncc(F)c2)nc1OC.
What is the InChIKey of N-[(5,6-dimethoxy-2-pyridinyl)methyl]-5-(5-fluoro-3-pyridinyl)-2-(5-methyl-3-pyridinyl)pyridine-4-carboxamide?
The InChIKey is UJMDATBPVONIEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN5O3/c1-15-6-17(11-27-9-15)22-8-20(21(14-29-22)16-7-18(26)12-28-10-16)24(32)30-13-19-4-5-23(33-2)25(31-19)34-3/h4-12,14H,13H2,1-3H3,(H,30,32).
What are the key properties of N-[(5,6-dimethoxy-2-pyridinyl)methyl]-5-(5-fluoro-3-pyridinyl)-2-(5-methyl-3-pyridinyl)pyridine-4-carboxamide?
N-[(5,6-dimethoxy-2-pyridinyl)methyl]-5-(5-fluoro-3-pyridinyl)-2-(5-methyl-3-pyridinyl)pyridine-4-carboxamide has a molecular weight of 459.48 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5,6-dimethoxy-2-pyridinyl)methyl]-5-(5-fluoro-3-pyridinyl)-2-(5-methyl-3-pyridinyl)pyridine-4-carboxamide is sourced from PubChem (CID 118715611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).