5-(1-methylpyrazol-4-yl)-2-[6-[methyl-[(1R,3S,5R)-1-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]phenol

C22H24F3N7O — CID 166579885

IUPAC5-(1-methylpyrazol-4-yl)-2-[6-[methyl-[(1R,3S,5R)-1-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]phenol
SMILESCN(c1cnc(-c2ccc(-c3cnn(C)c3)cc2O)nn1)[C@H]1C[C@H]2CC[C@](C(F)(F)F)(C1)N2
InChIInChI=1S/C22H24F3N7O/c1-31-12-14(10-27-31)13-3-4-17(18(33)7-13)20-26-11-19(29-30-20)32(2)16-8-15-5-6-21(9-16,28-15)22(23,24)25/h3-4,7,10-12,15-16,28,33H,5-6,8-9H2,1-2H3/t15-,16+,21-/m1/s1
InChIKeyWUCDQYZTSLKLRG-VWKPWSFCSA-N
MW459.48 g/mol
LogP3.30
Rot. Bonds4

About 5-(1-methylpyrazol-4-yl)-2-[6-[methyl-[(1R,3S,5R)-1-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]phenol

5-(1-methylpyrazol-4-yl)-2-[6-[methyl-[(1R,3S,5R)-1-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]phenol (PubChem CID 166579885) has the molecular formula C22H24F3N7O and a molecular weight of 459.48 g/mol. Its IUPAC name is 5-(1-methylpyrazol-4-yl)-2-[6-[methyl-[(1R,3S,5R)-1-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]phenol.

Molecular Properties

Compound Name5-(1-methylpyrazol-4-yl)-2-[6-[methyl-[(1R,3S,5R)-1-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]phenol
PubChem CID166579885
Molecular FormulaC22H24F3N7O
Molecular Weight459.48 g/mol
Exact Mass459.20
IUPAC Name5-(1-methylpyrazol-4-yl)-2-[6-[methyl-[(1R,3S,5R)-1-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]phenol
SMILESCN(c1cnc(-c2ccc(-c3cnn(C)c3)cc2O)nn1)[C@H]1C[C@H]2CC[C@](C(F)(F)F)(C1)N2
InChIInChI=1S/C22H24F3N7O/c1-31-12-14(10-27-31)13-3-4-17(18(33)7-13)20-26-11-19(29-30-20)32(2)16-8-15-5-6-21(9-16,28-15)22(23,24)25/h3-4,7,10-12,15-16,28,33H,5-6,8-9H2,1-2H3/t15-,16+,21-/m1/s1
InChIKeyWUCDQYZTSLKLRG-VWKPWSFCSA-N
XLogP3.30
TPSA91.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.48
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-(1-methylpyrazol-4-yl)-2-[6-[methyl-[(1R,3S,5R)-1-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(1-methylpyrazol-4-yl)-2-[6-[methyl-[(1R,3S,5R)-1-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]phenol?
The IUPAC name of 5-(1-methylpyrazol-4-yl)-2-[6-[methyl-[(1R,3S,5R)-1-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]phenol (CID 166579885) is 5-(1-methylpyrazol-4-yl)-2-[6-[methyl-[(1R,3S,5R)-1-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]phenol.
What is the SMILES notation for 5-(1-methylpyrazol-4-yl)-2-[6-[methyl-[(1R,3S,5R)-1-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]phenol?
The canonical SMILES for 5-(1-methylpyrazol-4-yl)-2-[6-[methyl-[(1R,3S,5R)-1-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]phenol is CN(c1cnc(-c2ccc(-c3cnn(C)c3)cc2O)nn1)[C@H]1C[C@H]2CC[C@](C(F)(F)F)(C1)N2.
What is the InChIKey of 5-(1-methylpyrazol-4-yl)-2-[6-[methyl-[(1R,3S,5R)-1-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]phenol?
The InChIKey is WUCDQYZTSLKLRG-VWKPWSFCSA-N. The full InChI is InChI=1S/C22H24F3N7O/c1-31-12-14(10-27-31)13-3-4-17(18(33)7-13)20-26-11-19(29-30-20)32(2)16-8-15-5-6-21(9-16,28-15)22(23,24)25/h3-4,7,10-12,15-16,28,33H,5-6,8-9H2,1-2H3/t15-,16+,21-/m1/s1.
What are the key properties of 5-(1-methylpyrazol-4-yl)-2-[6-[methyl-[(1R,3S,5R)-1-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]phenol?
5-(1-methylpyrazol-4-yl)-2-[6-[methyl-[(1R,3S,5R)-1-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]phenol has a molecular weight of 459.48 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-methylpyrazol-4-yl)-2-[6-[methyl-[(1R,3S,5R)-1-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]phenol is sourced from PubChem (CID 166579885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).