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

C24H25FN6O2 — CID 134391288

IUPAC[6-[6-[[(1S)-1-(4-fluoro-3-methoxyphenyl)ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol
SMILESCOc1cc([C@H](C)Nc2nnc(-c3ccc(-n4cnc(C)c4)c(CO)n3)cc2C)ccc1F
InChIInChI=1S/C24H25FN6O2/c1-14-9-20(19-7-8-22(21(12-32)28-19)31-11-15(2)26-13-31)29-30-24(14)27-16(3)17-5-6-18(25)23(10-17)33-4/h5-11,13,16,32H,12H2,1-4H3,(H,27,30)/t16-/m0/s1
InChIKeyKHXYYLUSOYKDEP-INIZCTEOSA-N
MW448.50 g/mol
LogP4.15
Rot. Bonds7

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

[6-[6-[[(1S)-1-(4-fluoro-3-methoxyphenyl)ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol (PubChem CID 134391288) has the molecular formula C24H25FN6O2 and a molecular weight of 448.50 g/mol. Its IUPAC name is [6-[6-[[(1S)-1-(4-fluoro-3-methoxyphenyl)ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol.

Molecular Properties

Compound Name[6-[6-[[(1S)-1-(4-fluoro-3-methoxyphenyl)ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol
PubChem CID134391288
Molecular FormulaC24H25FN6O2
Molecular Weight448.50 g/mol
Exact Mass448.20
IUPAC Name[6-[6-[[(1S)-1-(4-fluoro-3-methoxyphenyl)ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol
SMILESCOc1cc([C@H](C)Nc2nnc(-c3ccc(-n4cnc(C)c4)c(CO)n3)cc2C)ccc1F
InChIInChI=1S/C24H25FN6O2/c1-14-9-20(19-7-8-22(21(12-32)28-19)31-11-15(2)26-13-31)29-30-24(14)27-16(3)17-5-6-18(25)23(10-17)33-4/h5-11,13,16,32H,12H2,1-4H3,(H,27,30)/t16-/m0/s1
InChIKeyKHXYYLUSOYKDEP-INIZCTEOSA-N
XLogP4.15
TPSA97.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [6-[6-[[(1S)-1-(4-fluoro-3-methoxyphenyl)ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol?
The IUPAC name of [6-[6-[[(1S)-1-(4-fluoro-3-methoxyphenyl)ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol (CID 134391288) is [6-[6-[[(1S)-1-(4-fluoro-3-methoxyphenyl)ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol.
What is the SMILES notation for [6-[6-[[(1S)-1-(4-fluoro-3-methoxyphenyl)ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol?
The canonical SMILES for [6-[6-[[(1S)-1-(4-fluoro-3-methoxyphenyl)ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol is COc1cc([C@H](C)Nc2nnc(-c3ccc(-n4cnc(C)c4)c(CO)n3)cc2C)ccc1F.
What is the InChIKey of [6-[6-[[(1S)-1-(4-fluoro-3-methoxyphenyl)ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol?
The InChIKey is KHXYYLUSOYKDEP-INIZCTEOSA-N. The full InChI is InChI=1S/C24H25FN6O2/c1-14-9-20(19-7-8-22(21(12-32)28-19)31-11-15(2)26-13-31)29-30-24(14)27-16(3)17-5-6-18(25)23(10-17)33-4/h5-11,13,16,32H,12H2,1-4H3,(H,27,30)/t16-/m0/s1.
What are the key properties of [6-[6-[[(1S)-1-(4-fluoro-3-methoxyphenyl)ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol?
[6-[6-[[(1S)-1-(4-fluoro-3-methoxyphenyl)ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol has a molecular weight of 448.50 g/mol, XLogP of 4.15, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[6-[[(1S)-1-(4-fluoro-3-methoxyphenyl)ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol is sourced from PubChem (CID 134391288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).