3-[4-[[(1R,2R)-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]methoxymethyl]-2-fluorophenyl]-6-methoxypyridazine

C27H32FN5O2 — CID 90148907

IUPAC3-[4-[[(1R,2R)-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]methoxymethyl]-2-fluorophenyl]-6-methoxypyridazine
SMILESCCc1cnc(N2CCC([C@H]3C[C@H]3COCc3ccc(-c4ccc(OC)nn4)c(F)c3)CC2)nc1
InChIInChI=1S/C27H32FN5O2/c1-3-18-14-29-27(30-15-18)33-10-8-20(9-11-33)23-13-21(23)17-35-16-19-4-5-22(24(28)12-19)25-6-7-26(34-2)32-31-25/h4-7,12,14-15,20-21,23H,3,8-11,13,16-17H2,1-2H3/t21-,23+/m0/s1
InChIKeyCBHFHHJDPJHYPT-JTHBVZDNSA-N
MW477.58 g/mol
LogP4.71
Rot. Bonds9

About 3-[4-[[(1R,2R)-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]methoxymethyl]-2-fluorophenyl]-6-methoxypyridazine

3-[4-[[(1R,2R)-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]methoxymethyl]-2-fluorophenyl]-6-methoxypyridazine (PubChem CID 90148907) has the molecular formula C27H32FN5O2 and a molecular weight of 477.58 g/mol. Its IUPAC name is 3-[4-[[(1R,2R)-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]methoxymethyl]-2-fluorophenyl]-6-methoxypyridazine.

Molecular Properties

Compound Name3-[4-[[(1R,2R)-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]methoxymethyl]-2-fluorophenyl]-6-methoxypyridazine
PubChem CID90148907
Molecular FormulaC27H32FN5O2
Molecular Weight477.58 g/mol
Exact Mass477.25
IUPAC Name3-[4-[[(1R,2R)-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]methoxymethyl]-2-fluorophenyl]-6-methoxypyridazine
SMILESCCc1cnc(N2CCC([C@H]3C[C@H]3COCc3ccc(-c4ccc(OC)nn4)c(F)c3)CC2)nc1
InChIInChI=1S/C27H32FN5O2/c1-3-18-14-29-27(30-15-18)33-10-8-20(9-11-33)23-13-21(23)17-35-16-19-4-5-22(24(28)12-19)25-6-7-26(34-2)32-31-25/h4-7,12,14-15,20-21,23H,3,8-11,13,16-17H2,1-2H3/t21-,23+/m0/s1
InChIKeyCBHFHHJDPJHYPT-JTHBVZDNSA-N
XLogP4.71
TPSA73.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.58
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(1R,2R)-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]methoxymethyl]-2-fluorophenyl]-6-methoxypyridazine?
The IUPAC name of 3-[4-[[(1R,2R)-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]methoxymethyl]-2-fluorophenyl]-6-methoxypyridazine (CID 90148907) is 3-[4-[[(1R,2R)-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]methoxymethyl]-2-fluorophenyl]-6-methoxypyridazine.
What is the SMILES notation for 3-[4-[[(1R,2R)-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]methoxymethyl]-2-fluorophenyl]-6-methoxypyridazine?
The canonical SMILES for 3-[4-[[(1R,2R)-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]methoxymethyl]-2-fluorophenyl]-6-methoxypyridazine is CCc1cnc(N2CCC([C@H]3C[C@H]3COCc3ccc(-c4ccc(OC)nn4)c(F)c3)CC2)nc1.
What is the InChIKey of 3-[4-[[(1R,2R)-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]methoxymethyl]-2-fluorophenyl]-6-methoxypyridazine?
The InChIKey is CBHFHHJDPJHYPT-JTHBVZDNSA-N. The full InChI is InChI=1S/C27H32FN5O2/c1-3-18-14-29-27(30-15-18)33-10-8-20(9-11-33)23-13-21(23)17-35-16-19-4-5-22(24(28)12-19)25-6-7-26(34-2)32-31-25/h4-7,12,14-15,20-21,23H,3,8-11,13,16-17H2,1-2H3/t21-,23+/m0/s1.
What are the key properties of 3-[4-[[(1R,2R)-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]methoxymethyl]-2-fluorophenyl]-6-methoxypyridazine?
3-[4-[[(1R,2R)-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]methoxymethyl]-2-fluorophenyl]-6-methoxypyridazine has a molecular weight of 477.58 g/mol, XLogP of 4.71, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[(1R,2R)-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]methoxymethyl]-2-fluorophenyl]-6-methoxypyridazine is sourced from PubChem (CID 90148907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).