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

C24H24F2N6O — CID 134391191

IUPAC[6-[6-[[(1S)-1-(3,5-difluoro-4-methylphenyl)ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol
SMILESCc1cn(-c2ccc(-c3cc(C)c(N[C@@H](C)c4cc(F)c(C)c(F)c4)nn3)nc2CO)cn1
InChIInChI=1S/C24H24F2N6O/c1-13-7-21(20-5-6-23(22(11-33)29-20)32-10-14(2)27-12-32)30-31-24(13)28-16(4)17-8-18(25)15(3)19(26)9-17/h5-10,12,16,33H,11H2,1-4H3,(H,28,31)/t16-/m0/s1
InChIKeyBTOYQWBKNXXCCY-INIZCTEOSA-N
MW450.49 g/mol
LogP4.59
Rot. Bonds6

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

[6-[6-[[(1S)-1-(3,5-difluoro-4-methylphenyl)ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol (PubChem CID 134391191) has the molecular formula C24H24F2N6O and a molecular weight of 450.49 g/mol. Its IUPAC name is [6-[6-[[(1S)-1-(3,5-difluoro-4-methylphenyl)ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol.

Molecular Properties

Compound Name[6-[6-[[(1S)-1-(3,5-difluoro-4-methylphenyl)ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol
PubChem CID134391191
Molecular FormulaC24H24F2N6O
Molecular Weight450.49 g/mol
Exact Mass450.20
IUPAC Name[6-[6-[[(1S)-1-(3,5-difluoro-4-methylphenyl)ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol
SMILESCc1cn(-c2ccc(-c3cc(C)c(N[C@@H](C)c4cc(F)c(C)c(F)c4)nn3)nc2CO)cn1
InChIInChI=1S/C24H24F2N6O/c1-13-7-21(20-5-6-23(22(11-33)29-20)32-10-14(2)27-12-32)30-31-24(13)28-16(4)17-8-18(25)15(3)19(26)9-17/h5-10,12,16,33H,11H2,1-4H3,(H,28,31)/t16-/m0/s1
InChIKeyBTOYQWBKNXXCCY-INIZCTEOSA-N
XLogP4.59
TPSA88.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 54.59
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-(3,5-difluoro-4-methylphenyl)ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol?
The IUPAC name of [6-[6-[[(1S)-1-(3,5-difluoro-4-methylphenyl)ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol (CID 134391191) is [6-[6-[[(1S)-1-(3,5-difluoro-4-methylphenyl)ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol.
What is the SMILES notation for [6-[6-[[(1S)-1-(3,5-difluoro-4-methylphenyl)ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol?
The canonical SMILES for [6-[6-[[(1S)-1-(3,5-difluoro-4-methylphenyl)ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol is Cc1cn(-c2ccc(-c3cc(C)c(N[C@@H](C)c4cc(F)c(C)c(F)c4)nn3)nc2CO)cn1.
What is the InChIKey of [6-[6-[[(1S)-1-(3,5-difluoro-4-methylphenyl)ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol?
The InChIKey is BTOYQWBKNXXCCY-INIZCTEOSA-N. The full InChI is InChI=1S/C24H24F2N6O/c1-13-7-21(20-5-6-23(22(11-33)29-20)32-10-14(2)27-12-32)30-31-24(13)28-16(4)17-8-18(25)15(3)19(26)9-17/h5-10,12,16,33H,11H2,1-4H3,(H,28,31)/t16-/m0/s1.
What are the key properties of [6-[6-[[(1S)-1-(3,5-difluoro-4-methylphenyl)ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol?
[6-[6-[[(1S)-1-(3,5-difluoro-4-methylphenyl)ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol has a molecular weight of 450.49 g/mol, XLogP of 4.59, 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-(3,5-difluoro-4-methylphenyl)ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol is sourced from PubChem (CID 134391191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).