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

C26H30FN7O — CID 139536835

IUPAC2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(1-methylindazol-5-yl)phenol
SMILESCn1ncc2cc(-c3ccc(-c4cnc(N[C@H]5CC(C)(C)NC(C)(C)[C@H]5F)nn4)c(O)c3)ccc21
InChIInChI=1S/C26H30FN7O/c1-25(2)12-19(23(27)26(3,4)33-25)30-24-28-14-20(31-32-24)18-8-6-16(11-22(18)35)15-7-9-21-17(10-15)13-29-34(21)5/h6-11,13-14,19,23,33,35H,12H2,1-5H3,(H,28,30,32)/t19-,23-/m0/s1
InChIKeyDHDWGOCZNSBLAN-CVDCTZTESA-N
MW475.57 g/mol
LogP4.47
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-methylindazol-5-yl)phenol

2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(1-methylindazol-5-yl)phenol (PubChem CID 139536835) has the molecular formula C26H30FN7O and a molecular weight of 475.57 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-methylindazol-5-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-methylindazol-5-yl)phenol
PubChem CID139536835
Molecular FormulaC26H30FN7O
Molecular Weight475.57 g/mol
Exact Mass475.25
IUPAC Name2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(1-methylindazol-5-yl)phenol
SMILESCn1ncc2cc(-c3ccc(-c4cnc(N[C@H]5CC(C)(C)NC(C)(C)[C@H]5F)nn4)c(O)c3)ccc21
InChIInChI=1S/C26H30FN7O/c1-25(2)12-19(23(27)26(3,4)33-25)30-24-28-14-20(31-32-24)18-8-6-16(11-22(18)35)15-7-9-21-17(10-15)13-29-34(21)5/h6-11,13-14,19,23,33,35H,12H2,1-5H3,(H,28,30,32)/t19-,23-/m0/s1
InChIKeyDHDWGOCZNSBLAN-CVDCTZTESA-N
XLogP4.47
TPSA100.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 54.47
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-methylindazol-5-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-methylindazol-5-yl)phenol (CID 139536835) is 2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(1-methylindazol-5-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-methylindazol-5-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-methylindazol-5-yl)phenol is Cn1ncc2cc(-c3ccc(-c4cnc(N[C@H]5CC(C)(C)NC(C)(C)[C@H]5F)nn4)c(O)c3)ccc21.
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-methylindazol-5-yl)phenol?
The InChIKey is DHDWGOCZNSBLAN-CVDCTZTESA-N. The full InChI is InChI=1S/C26H30FN7O/c1-25(2)12-19(23(27)26(3,4)33-25)30-24-28-14-20(31-32-24)18-8-6-16(11-22(18)35)15-7-9-21-17(10-15)13-29-34(21)5/h6-11,13-14,19,23,33,35H,12H2,1-5H3,(H,28,30,32)/t19-,23-/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-methylindazol-5-yl)phenol?
2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(1-methylindazol-5-yl)phenol has a molecular weight of 475.57 g/mol, XLogP of 4.47, 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-methylindazol-5-yl)phenol is sourced from PubChem (CID 139536835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).