2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-4-yl)phenol

C22H28FN7O — CID 139536676

IUPAC2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-4-yl)phenol
SMILESCn1cc(-c2ccc(-c3cnc(N[C@H]4CC(C)(C)NC(C)(C)[C@H]4F)nn3)c(O)c2)cn1
InChIInChI=1S/C22H28FN7O/c1-21(2)9-16(19(23)22(3,4)29-21)26-20-24-11-17(27-28-20)15-7-6-13(8-18(15)31)14-10-25-30(5)12-14/h6-8,10-12,16,19,29,31H,9H2,1-5H3,(H,24,26,28)/t16-,19-/m0/s1
InChIKeySISBKYXCVOUUTN-LPHOPBHVSA-N
MW425.51 g/mol
LogP3.31
Rot. Bonds4

About 2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-4-yl)phenol

2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-4-yl)phenol (PubChem CID 139536676) has the molecular formula C22H28FN7O and a molecular weight of 425.51 g/mol. Its IUPAC name is 2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-4-yl)phenol.

Molecular Properties

Compound Name2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-4-yl)phenol
PubChem CID139536676
Molecular FormulaC22H28FN7O
Molecular Weight425.51 g/mol
Exact Mass425.23
IUPAC Name2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-4-yl)phenol
SMILESCn1cc(-c2ccc(-c3cnc(N[C@H]4CC(C)(C)NC(C)(C)[C@H]4F)nn3)c(O)c2)cn1
InChIInChI=1S/C22H28FN7O/c1-21(2)9-16(19(23)22(3,4)29-21)26-20-24-11-17(27-28-20)15-7-6-13(8-18(15)31)14-10-25-30(5)12-14/h6-8,10-12,16,19,29,31H,9H2,1-5H3,(H,24,26,28)/t16-,19-/m0/s1
InChIKeySISBKYXCVOUUTN-LPHOPBHVSA-N
XLogP3.31
TPSA100.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-4-yl)phenol?
The IUPAC name of 2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-4-yl)phenol (CID 139536676) is 2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-4-yl)phenol.
What is the SMILES notation for 2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-4-yl)phenol?
The canonical SMILES for 2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-4-yl)phenol is Cn1cc(-c2ccc(-c3cnc(N[C@H]4CC(C)(C)NC(C)(C)[C@H]4F)nn3)c(O)c2)cn1.
What is the InChIKey of 2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-4-yl)phenol?
The InChIKey is SISBKYXCVOUUTN-LPHOPBHVSA-N. The full InChI is InChI=1S/C22H28FN7O/c1-21(2)9-16(19(23)22(3,4)29-21)26-20-24-11-17(27-28-20)15-7-6-13(8-18(15)31)14-10-25-30(5)12-14/h6-8,10-12,16,19,29,31H,9H2,1-5H3,(H,24,26,28)/t16-,19-/m0/s1.
What are the key properties of 2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-4-yl)phenol?
2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-4-yl)phenol has a molecular weight of 425.51 g/mol, XLogP of 3.31, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-4-yl)phenol is sourced from PubChem (CID 139536676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).