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

C23H22ClFN6O — CID 134391312

IUPAC[6-[6-[[(1R)-1-(2-chloro-4-fluorophenyl)ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol
SMILESCc1cn(-c2ccc(-c3cc(C)c(N[C@H](C)c4ccc(F)cc4Cl)nn3)nc2CO)cn1
InChIInChI=1S/C23H22ClFN6O/c1-13-8-20(19-6-7-22(21(11-32)28-19)31-10-14(2)26-12-31)29-30-23(13)27-15(3)17-5-4-16(25)9-18(17)24/h4-10,12,15,32H,11H2,1-3H3,(H,27,30)/t15-/m1/s1
InChIKeyLYWZRQRAJMCVSH-OAHLLOKOSA-N
MW452.92 g/mol
LogP4.80
Rot. Bonds6

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

[6-[6-[[(1R)-1-(2-chloro-4-fluorophenyl)ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol (PubChem CID 134391312) has the molecular formula C23H22ClFN6O and a molecular weight of 452.92 g/mol. Its IUPAC name is [6-[6-[[(1R)-1-(2-chloro-4-fluorophenyl)ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol.

Molecular Properties

Compound Name[6-[6-[[(1R)-1-(2-chloro-4-fluorophenyl)ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol
PubChem CID134391312
Molecular FormulaC23H22ClFN6O
Molecular Weight452.92 g/mol
Exact Mass452.15
IUPAC Name[6-[6-[[(1R)-1-(2-chloro-4-fluorophenyl)ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol
SMILESCc1cn(-c2ccc(-c3cc(C)c(N[C@H](C)c4ccc(F)cc4Cl)nn3)nc2CO)cn1
InChIInChI=1S/C23H22ClFN6O/c1-13-8-20(19-6-7-22(21(11-32)28-19)31-10-14(2)26-12-31)29-30-23(13)27-15(3)17-5-4-16(25)9-18(17)24/h4-10,12,15,32H,11H2,1-3H3,(H,27,30)/t15-/m1/s1
InChIKeyLYWZRQRAJMCVSH-OAHLLOKOSA-N
XLogP4.80
TPSA88.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.92
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [6-[6-[[(1R)-1-(2-chloro-4-fluorophenyl)ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol?
The IUPAC name of [6-[6-[[(1R)-1-(2-chloro-4-fluorophenyl)ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol (CID 134391312) is [6-[6-[[(1R)-1-(2-chloro-4-fluorophenyl)ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol.
What is the SMILES notation for [6-[6-[[(1R)-1-(2-chloro-4-fluorophenyl)ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol?
The canonical SMILES for [6-[6-[[(1R)-1-(2-chloro-4-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)c4ccc(F)cc4Cl)nn3)nc2CO)cn1.
What is the InChIKey of [6-[6-[[(1R)-1-(2-chloro-4-fluorophenyl)ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol?
The InChIKey is LYWZRQRAJMCVSH-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H22ClFN6O/c1-13-8-20(19-6-7-22(21(11-32)28-19)31-10-14(2)26-12-31)29-30-23(13)27-15(3)17-5-4-16(25)9-18(17)24/h4-10,12,15,32H,11H2,1-3H3,(H,27,30)/t15-/m1/s1.
What are the key properties of [6-[6-[[(1R)-1-(2-chloro-4-fluorophenyl)ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol?
[6-[6-[[(1R)-1-(2-chloro-4-fluorophenyl)ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol has a molecular weight of 452.92 g/mol, XLogP of 4.80, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[6-[[(1R)-1-(2-chloro-4-fluorophenyl)ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol is sourced from PubChem (CID 134391312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).