5-[(4-fluoro-3-phenoxyphenyl)methylamino]-N-methyl-6-[(1-pyridin-2-ylpiperidin-4-yl)amino]pyridine-3-carboxamide

C30H31FN6O2 — CID 122391194

IUPAC5-[(4-fluoro-3-phenoxyphenyl)methylamino]-N-methyl-6-[(1-pyridin-2-ylpiperidin-4-yl)amino]pyridine-3-carboxamide
SMILESCNC(=O)c1cnc(NC2CCN(c3ccccn3)CC2)c(NCc2ccc(F)c(Oc3ccccc3)c2)c1
InChIInChI=1S/C30H31FN6O2/c1-32-30(38)22-18-26(34-19-21-10-11-25(31)27(17-21)39-24-7-3-2-4-8-24)29(35-20-22)36-23-12-15-37(16-13-23)28-9-5-6-14-33-28/h2-11,14,17-18,20,23,34H,12-13,15-16,19H2,1H3,(H,32,38)(H,35,36)
InChIKeyDAYAIOIYCDOBQR-UHFFFAOYSA-N
MW526.62 g/mol
LogP5.46
Rot. Bonds9

About 5-[(4-fluoro-3-phenoxyphenyl)methylamino]-N-methyl-6-[(1-pyridin-2-ylpiperidin-4-yl)amino]pyridine-3-carboxamide

5-[(4-fluoro-3-phenoxyphenyl)methylamino]-N-methyl-6-[(1-pyridin-2-ylpiperidin-4-yl)amino]pyridine-3-carboxamide (PubChem CID 122391194) has the molecular formula C30H31FN6O2 and a molecular weight of 526.62 g/mol. Its IUPAC name is 5-[(4-fluoro-3-phenoxyphenyl)methylamino]-N-methyl-6-[(1-pyridin-2-ylpiperidin-4-yl)amino]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[(4-fluoro-3-phenoxyphenyl)methylamino]-N-methyl-6-[(1-pyridin-2-ylpiperidin-4-yl)amino]pyridine-3-carboxamide
PubChem CID122391194
Molecular FormulaC30H31FN6O2
Molecular Weight526.62 g/mol
Exact Mass526.25
IUPAC Name5-[(4-fluoro-3-phenoxyphenyl)methylamino]-N-methyl-6-[(1-pyridin-2-ylpiperidin-4-yl)amino]pyridine-3-carboxamide
SMILESCNC(=O)c1cnc(NC2CCN(c3ccccn3)CC2)c(NCc2ccc(F)c(Oc3ccccc3)c2)c1
InChIInChI=1S/C30H31FN6O2/c1-32-30(38)22-18-26(34-19-21-10-11-25(31)27(17-21)39-24-7-3-2-4-8-24)29(35-20-22)36-23-12-15-37(16-13-23)28-9-5-6-14-33-28/h2-11,14,17-18,20,23,34H,12-13,15-16,19H2,1H3,(H,32,38)(H,35,36)
InChIKeyDAYAIOIYCDOBQR-UHFFFAOYSA-N
XLogP5.46
TPSA91.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.62
LogP ≤ 55.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluoro-3-phenoxyphenyl)methylamino]-N-methyl-6-[(1-pyridin-2-ylpiperidin-4-yl)amino]pyridine-3-carboxamide?
The IUPAC name of 5-[(4-fluoro-3-phenoxyphenyl)methylamino]-N-methyl-6-[(1-pyridin-2-ylpiperidin-4-yl)amino]pyridine-3-carboxamide (CID 122391194) is 5-[(4-fluoro-3-phenoxyphenyl)methylamino]-N-methyl-6-[(1-pyridin-2-ylpiperidin-4-yl)amino]pyridine-3-carboxamide.
What is the SMILES notation for 5-[(4-fluoro-3-phenoxyphenyl)methylamino]-N-methyl-6-[(1-pyridin-2-ylpiperidin-4-yl)amino]pyridine-3-carboxamide?
The canonical SMILES for 5-[(4-fluoro-3-phenoxyphenyl)methylamino]-N-methyl-6-[(1-pyridin-2-ylpiperidin-4-yl)amino]pyridine-3-carboxamide is CNC(=O)c1cnc(NC2CCN(c3ccccn3)CC2)c(NCc2ccc(F)c(Oc3ccccc3)c2)c1.
What is the InChIKey of 5-[(4-fluoro-3-phenoxyphenyl)methylamino]-N-methyl-6-[(1-pyridin-2-ylpiperidin-4-yl)amino]pyridine-3-carboxamide?
The InChIKey is DAYAIOIYCDOBQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN6O2/c1-32-30(38)22-18-26(34-19-21-10-11-25(31)27(17-21)39-24-7-3-2-4-8-24)29(35-20-22)36-23-12-15-37(16-13-23)28-9-5-6-14-33-28/h2-11,14,17-18,20,23,34H,12-13,15-16,19H2,1H3,(H,32,38)(H,35,36).
What are the key properties of 5-[(4-fluoro-3-phenoxyphenyl)methylamino]-N-methyl-6-[(1-pyridin-2-ylpiperidin-4-yl)amino]pyridine-3-carboxamide?
5-[(4-fluoro-3-phenoxyphenyl)methylamino]-N-methyl-6-[(1-pyridin-2-ylpiperidin-4-yl)amino]pyridine-3-carboxamide has a molecular weight of 526.62 g/mol, XLogP of 5.46, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluoro-3-phenoxyphenyl)methylamino]-N-methyl-6-[(1-pyridin-2-ylpiperidin-4-yl)amino]pyridine-3-carboxamide is sourced from PubChem (CID 122391194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).