4-[(2,6-dimethyl-3-pyridinyl)methylamino]-6-[[(1S,2S)-2-(5-fluoro-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyridazin-3-one

C22H24FN5O2 — CID 86271611

IUPAC4-[(2,6-dimethyl-3-pyridinyl)methylamino]-6-[[(1S,2S)-2-(5-fluoro-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyridazin-3-one
SMILESCc1ccc(CNc2cc(OC[C@H]3C[C@@H]3c3ccc(F)cn3)nn(C)c2=O)c(C)n1
InChIInChI=1S/C22H24FN5O2/c1-13-4-5-15(14(2)26-13)10-24-20-9-21(27-28(3)22(20)29)30-12-16-8-18(16)19-7-6-17(23)11-25-19/h4-7,9,11,16,18,24H,8,10,12H2,1-3H3/t16-,18+/m1/s1
InChIKeyNQABMQRVHBHZBE-AEFFLSMTSA-N
MW409.47 g/mol
LogP3.12
Rot. Bonds7

About 4-[(2,6-dimethyl-3-pyridinyl)methylamino]-6-[[(1S,2S)-2-(5-fluoro-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyridazin-3-one

4-[(2,6-dimethyl-3-pyridinyl)methylamino]-6-[[(1S,2S)-2-(5-fluoro-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyridazin-3-one (PubChem CID 86271611) has the molecular formula C22H24FN5O2 and a molecular weight of 409.47 g/mol. Its IUPAC name is 4-[(2,6-dimethyl-3-pyridinyl)methylamino]-6-[[(1S,2S)-2-(5-fluoro-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyridazin-3-one.

Molecular Properties

Compound Name4-[(2,6-dimethyl-3-pyridinyl)methylamino]-6-[[(1S,2S)-2-(5-fluoro-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyridazin-3-one
PubChem CID86271611
Molecular FormulaC22H24FN5O2
Molecular Weight409.47 g/mol
Exact Mass409.19
IUPAC Name4-[(2,6-dimethyl-3-pyridinyl)methylamino]-6-[[(1S,2S)-2-(5-fluoro-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyridazin-3-one
SMILESCc1ccc(CNc2cc(OC[C@H]3C[C@@H]3c3ccc(F)cn3)nn(C)c2=O)c(C)n1
InChIInChI=1S/C22H24FN5O2/c1-13-4-5-15(14(2)26-13)10-24-20-9-21(27-28(3)22(20)29)30-12-16-8-18(16)19-7-6-17(23)11-25-19/h4-7,9,11,16,18,24H,8,10,12H2,1-3H3/t16-,18+/m1/s1
InChIKeyNQABMQRVHBHZBE-AEFFLSMTSA-N
XLogP3.12
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-dimethyl-3-pyridinyl)methylamino]-6-[[(1S,2S)-2-(5-fluoro-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyridazin-3-one?
The IUPAC name of 4-[(2,6-dimethyl-3-pyridinyl)methylamino]-6-[[(1S,2S)-2-(5-fluoro-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyridazin-3-one (CID 86271611) is 4-[(2,6-dimethyl-3-pyridinyl)methylamino]-6-[[(1S,2S)-2-(5-fluoro-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyridazin-3-one.
What is the SMILES notation for 4-[(2,6-dimethyl-3-pyridinyl)methylamino]-6-[[(1S,2S)-2-(5-fluoro-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyridazin-3-one?
The canonical SMILES for 4-[(2,6-dimethyl-3-pyridinyl)methylamino]-6-[[(1S,2S)-2-(5-fluoro-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyridazin-3-one is Cc1ccc(CNc2cc(OC[C@H]3C[C@@H]3c3ccc(F)cn3)nn(C)c2=O)c(C)n1.
What is the InChIKey of 4-[(2,6-dimethyl-3-pyridinyl)methylamino]-6-[[(1S,2S)-2-(5-fluoro-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyridazin-3-one?
The InChIKey is NQABMQRVHBHZBE-AEFFLSMTSA-N. The full InChI is InChI=1S/C22H24FN5O2/c1-13-4-5-15(14(2)26-13)10-24-20-9-21(27-28(3)22(20)29)30-12-16-8-18(16)19-7-6-17(23)11-25-19/h4-7,9,11,16,18,24H,8,10,12H2,1-3H3/t16-,18+/m1/s1.
What are the key properties of 4-[(2,6-dimethyl-3-pyridinyl)methylamino]-6-[[(1S,2S)-2-(5-fluoro-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyridazin-3-one?
4-[(2,6-dimethyl-3-pyridinyl)methylamino]-6-[[(1S,2S)-2-(5-fluoro-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyridazin-3-one has a molecular weight of 409.47 g/mol, XLogP of 3.12, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-dimethyl-3-pyridinyl)methylamino]-6-[[(1S,2S)-2-(5-fluoro-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyridazin-3-one is sourced from PubChem (CID 86271611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).