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

C23H24F3N7O — CID 174035856

IUPAC2-[3-[cyclopropyl-[(1R,3S)-1-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol
SMILESOc1cc(-c2cn[nH]c2)ccc1-c1cnc(N(C2CC2)[C@H]2CC3CC[C@](C(F)(F)F)(C2)N3)nn1
InChIInChI=1S/C23H24F3N7O/c24-23(25,26)22-6-5-15(30-22)8-17(9-22)33(16-2-3-16)21-27-12-19(31-32-21)18-4-1-13(7-20(18)34)14-10-28-29-11-14/h1,4,7,10-12,15-17,30,34H,2-3,5-6,8-9H2,(H,28,29)/t15?,17-,22+/m0/s1
InChIKeyLKGGIGGLEMGRMH-JDEPWUINSA-N
MW471.49 g/mol
LogP3.82
Rot. Bonds5

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

2-[3-[cyclopropyl-[(1R,3S)-1-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol (PubChem CID 174035856) has the molecular formula C23H24F3N7O and a molecular weight of 471.49 g/mol. Its IUPAC name is 2-[3-[cyclopropyl-[(1R,3S)-1-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol.

Molecular Properties

Compound Name2-[3-[cyclopropyl-[(1R,3S)-1-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol
PubChem CID174035856
Molecular FormulaC23H24F3N7O
Molecular Weight471.49 g/mol
Exact Mass471.20
IUPAC Name2-[3-[cyclopropyl-[(1R,3S)-1-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol
SMILESOc1cc(-c2cn[nH]c2)ccc1-c1cnc(N(C2CC2)[C@H]2CC3CC[C@](C(F)(F)F)(C2)N3)nn1
InChIInChI=1S/C23H24F3N7O/c24-23(25,26)22-6-5-15(30-22)8-17(9-22)33(16-2-3-16)21-27-12-19(31-32-21)18-4-1-13(7-20(18)34)14-10-28-29-11-14/h1,4,7,10-12,15-17,30,34H,2-3,5-6,8-9H2,(H,28,29)/t15?,17-,22+/m0/s1
InChIKeyLKGGIGGLEMGRMH-JDEPWUINSA-N
XLogP3.82
TPSA102.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.49
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-[cyclopropyl-[(1R,3S)-1-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol?
The IUPAC name of 2-[3-[cyclopropyl-[(1R,3S)-1-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol (CID 174035856) is 2-[3-[cyclopropyl-[(1R,3S)-1-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol.
What is the SMILES notation for 2-[3-[cyclopropyl-[(1R,3S)-1-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol?
The canonical SMILES for 2-[3-[cyclopropyl-[(1R,3S)-1-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol is Oc1cc(-c2cn[nH]c2)ccc1-c1cnc(N(C2CC2)[C@H]2CC3CC[C@](C(F)(F)F)(C2)N3)nn1.
What is the InChIKey of 2-[3-[cyclopropyl-[(1R,3S)-1-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol?
The InChIKey is LKGGIGGLEMGRMH-JDEPWUINSA-N. The full InChI is InChI=1S/C23H24F3N7O/c24-23(25,26)22-6-5-15(30-22)8-17(9-22)33(16-2-3-16)21-27-12-19(31-32-21)18-4-1-13(7-20(18)34)14-10-28-29-11-14/h1,4,7,10-12,15-17,30,34H,2-3,5-6,8-9H2,(H,28,29)/t15?,17-,22+/m0/s1.
What are the key properties of 2-[3-[cyclopropyl-[(1R,3S)-1-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol?
2-[3-[cyclopropyl-[(1R,3S)-1-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol has a molecular weight of 471.49 g/mol, XLogP of 3.82, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[cyclopropyl-[(1R,3S)-1-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol is sourced from PubChem (CID 174035856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).