[6-[6-[[(1S)-1-(2-fluorophenyl)ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol

C23H23FN6O — CID 134391167

IUPAC[6-[6-[[(1S)-1-(2-fluorophenyl)ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol
SMILESCc1cn(-c2ccc(-c3cc(C)c(N[C@@H](C)c4ccccc4F)nn3)nc2CO)cn1
InChIInChI=1S/C23H23FN6O/c1-14-10-20(28-29-23(14)26-16(3)17-6-4-5-7-18(17)24)19-8-9-22(21(12-31)27-19)30-11-15(2)25-13-30/h4-11,13,16,31H,12H2,1-3H3,(H,26,29)/t16-/m0/s1
InChIKeyNUGWXOHHHZJRKH-INIZCTEOSA-N
MW418.48 g/mol
LogP4.15
Rot. Bonds6

About [6-[6-[[(1S)-1-(2-fluorophenyl)ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol

[6-[6-[[(1S)-1-(2-fluorophenyl)ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol (PubChem CID 134391167) has the molecular formula C23H23FN6O and a molecular weight of 418.48 g/mol. Its IUPAC name is [6-[6-[[(1S)-1-(2-fluorophenyl)ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol.

Molecular Properties

Compound Name[6-[6-[[(1S)-1-(2-fluorophenyl)ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol
PubChem CID134391167
Molecular FormulaC23H23FN6O
Molecular Weight418.48 g/mol
Exact Mass418.19
IUPAC Name[6-[6-[[(1S)-1-(2-fluorophenyl)ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol
SMILESCc1cn(-c2ccc(-c3cc(C)c(N[C@@H](C)c4ccccc4F)nn3)nc2CO)cn1
InChIInChI=1S/C23H23FN6O/c1-14-10-20(28-29-23(14)26-16(3)17-6-4-5-7-18(17)24)19-8-9-22(21(12-31)27-19)30-11-15(2)25-13-30/h4-11,13,16,31H,12H2,1-3H3,(H,26,29)/t16-/m0/s1
InChIKeyNUGWXOHHHZJRKH-INIZCTEOSA-N
XLogP4.15
TPSA88.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [6-[6-[[(1S)-1-(2-fluorophenyl)ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol?
The IUPAC name of [6-[6-[[(1S)-1-(2-fluorophenyl)ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol (CID 134391167) is [6-[6-[[(1S)-1-(2-fluorophenyl)ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol.
What is the SMILES notation for [6-[6-[[(1S)-1-(2-fluorophenyl)ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol?
The canonical SMILES for [6-[6-[[(1S)-1-(2-fluorophenyl)ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol is Cc1cn(-c2ccc(-c3cc(C)c(N[C@@H](C)c4ccccc4F)nn3)nc2CO)cn1.
What is the InChIKey of [6-[6-[[(1S)-1-(2-fluorophenyl)ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol?
The InChIKey is NUGWXOHHHZJRKH-INIZCTEOSA-N. The full InChI is InChI=1S/C23H23FN6O/c1-14-10-20(28-29-23(14)26-16(3)17-6-4-5-7-18(17)24)19-8-9-22(21(12-31)27-19)30-11-15(2)25-13-30/h4-11,13,16,31H,12H2,1-3H3,(H,26,29)/t16-/m0/s1.
What are the key properties of [6-[6-[[(1S)-1-(2-fluorophenyl)ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol?
[6-[6-[[(1S)-1-(2-fluorophenyl)ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol has a molecular weight of 418.48 g/mol, XLogP of 4.15, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[6-[[(1S)-1-(2-fluorophenyl)ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol is sourced from PubChem (CID 134391167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).