N-[5-fluoro-4-[5-(oxan-4-ylmethylamino)pyridazin-3-yl]-2-pyridinyl]piperidine-3-carboxamide

C21H27FN6O2 — CID 123306423

IUPACN-[5-fluoro-4-[5-(oxan-4-ylmethylamino)pyridazin-3-yl]-2-pyridinyl]piperidine-3-carboxamide
SMILESO=C(Nc1cc(-c2cc(NCC3CCOCC3)cnn2)c(F)cn1)C1CCCNC1
InChIInChI=1S/C21H27FN6O2/c22-18-13-25-20(27-21(29)15-2-1-5-23-11-15)9-17(18)19-8-16(12-26-28-19)24-10-14-3-6-30-7-4-14/h8-9,12-15,23H,1-7,10-11H2,(H,24,28)(H,25,27,29)
InChIKeyCXEGXIFAPUOPHP-UHFFFAOYSA-N
MW414.49 g/mol
LogP2.45
Rot. Bonds6

About N-[5-fluoro-4-[5-(oxan-4-ylmethylamino)pyridazin-3-yl]-2-pyridinyl]piperidine-3-carboxamide

N-[5-fluoro-4-[5-(oxan-4-ylmethylamino)pyridazin-3-yl]-2-pyridinyl]piperidine-3-carboxamide (PubChem CID 123306423) has the molecular formula C21H27FN6O2 and a molecular weight of 414.49 g/mol. Its IUPAC name is N-[5-fluoro-4-[5-(oxan-4-ylmethylamino)pyridazin-3-yl]-2-pyridinyl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[5-fluoro-4-[5-(oxan-4-ylmethylamino)pyridazin-3-yl]-2-pyridinyl]piperidine-3-carboxamide
PubChem CID123306423
Molecular FormulaC21H27FN6O2
Molecular Weight414.49 g/mol
Exact Mass414.22
IUPAC NameN-[5-fluoro-4-[5-(oxan-4-ylmethylamino)pyridazin-3-yl]-2-pyridinyl]piperidine-3-carboxamide
SMILESO=C(Nc1cc(-c2cc(NCC3CCOCC3)cnn2)c(F)cn1)C1CCCNC1
InChIInChI=1S/C21H27FN6O2/c22-18-13-25-20(27-21(29)15-2-1-5-23-11-15)9-17(18)19-8-16(12-26-28-19)24-10-14-3-6-30-7-4-14/h8-9,12-15,23H,1-7,10-11H2,(H,24,28)(H,25,27,29)
InChIKeyCXEGXIFAPUOPHP-UHFFFAOYSA-N
XLogP2.45
TPSA101.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-fluoro-4-[5-(oxan-4-ylmethylamino)pyridazin-3-yl]-2-pyridinyl]piperidine-3-carboxamide?
The IUPAC name of N-[5-fluoro-4-[5-(oxan-4-ylmethylamino)pyridazin-3-yl]-2-pyridinyl]piperidine-3-carboxamide (CID 123306423) is N-[5-fluoro-4-[5-(oxan-4-ylmethylamino)pyridazin-3-yl]-2-pyridinyl]piperidine-3-carboxamide.
What is the SMILES notation for N-[5-fluoro-4-[5-(oxan-4-ylmethylamino)pyridazin-3-yl]-2-pyridinyl]piperidine-3-carboxamide?
The canonical SMILES for N-[5-fluoro-4-[5-(oxan-4-ylmethylamino)pyridazin-3-yl]-2-pyridinyl]piperidine-3-carboxamide is O=C(Nc1cc(-c2cc(NCC3CCOCC3)cnn2)c(F)cn1)C1CCCNC1.
What is the InChIKey of N-[5-fluoro-4-[5-(oxan-4-ylmethylamino)pyridazin-3-yl]-2-pyridinyl]piperidine-3-carboxamide?
The InChIKey is CXEGXIFAPUOPHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN6O2/c22-18-13-25-20(27-21(29)15-2-1-5-23-11-15)9-17(18)19-8-16(12-26-28-19)24-10-14-3-6-30-7-4-14/h8-9,12-15,23H,1-7,10-11H2,(H,24,28)(H,25,27,29).
What are the key properties of N-[5-fluoro-4-[5-(oxan-4-ylmethylamino)pyridazin-3-yl]-2-pyridinyl]piperidine-3-carboxamide?
N-[5-fluoro-4-[5-(oxan-4-ylmethylamino)pyridazin-3-yl]-2-pyridinyl]piperidine-3-carboxamide has a molecular weight of 414.49 g/mol, XLogP of 2.45, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-fluoro-4-[5-(oxan-4-ylmethylamino)pyridazin-3-yl]-2-pyridinyl]piperidine-3-carboxamide is sourced from PubChem (CID 123306423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).