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

C24H26F3N7O — CID 166580716

IUPAC2-[6-[cyclopropyl-[(1R,3S,5R)-1-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol
SMILESCn1cc(-c2ccc(-c3ncc(N(C4CC4)[C@H]4C[C@H]5CC[C@](C(F)(F)F)(C4)N5)nn3)c(O)c2)cn1
InChIInChI=1S/C24H26F3N7O/c1-33-13-15(11-29-33)14-2-5-19(20(35)8-14)22-28-12-21(31-32-22)34(17-3-4-17)18-9-16-6-7-23(10-18,30-16)24(25,26)27/h2,5,8,11-13,16-18,30,35H,3-4,6-7,9-10H2,1H3/t16-,18+,23-/m1/s1
InChIKeyMJFWKNZOOXEPHW-WLENULPWSA-N
MW485.51 g/mol
LogP3.83
Rot. Bonds5

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

2-[6-[cyclopropyl-[(1R,3S,5R)-1-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol (PubChem CID 166580716) has the molecular formula C24H26F3N7O and a molecular weight of 485.51 g/mol. Its IUPAC name is 2-[6-[cyclopropyl-[(1R,3S,5R)-1-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol.

Molecular Properties

Compound Name2-[6-[cyclopropyl-[(1R,3S,5R)-1-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol
PubChem CID166580716
Molecular FormulaC24H26F3N7O
Molecular Weight485.51 g/mol
Exact Mass485.22
IUPAC Name2-[6-[cyclopropyl-[(1R,3S,5R)-1-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol
SMILESCn1cc(-c2ccc(-c3ncc(N(C4CC4)[C@H]4C[C@H]5CC[C@](C(F)(F)F)(C4)N5)nn3)c(O)c2)cn1
InChIInChI=1S/C24H26F3N7O/c1-33-13-15(11-29-33)14-2-5-19(20(35)8-14)22-28-12-21(31-32-22)34(17-3-4-17)18-9-16-6-7-23(10-18,30-16)24(25,26)27/h2,5,8,11-13,16-18,30,35H,3-4,6-7,9-10H2,1H3/t16-,18+,23-/m1/s1
InChIKeyMJFWKNZOOXEPHW-WLENULPWSA-N
XLogP3.83
TPSA91.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.51
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

2-[6-[cyclopropyl-[(1S,3R,5R,6S)-6-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol
CID 172765624
2-[6-[methyl-[(1S,3R,5R)-1-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
CID 167305828
2-[6-[cyclopropyl-[(1R,3S,5S)-2,2-difluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol
CID 172862221
4-[4-[6-[cyclopropyl-[(1R,3S,5S)-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-6-fluoro-1-methylpyridin-2-one
CID 167302071
2-[6-[cyclopropyl-[(1S,2R,3R,5R)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(1-methyl-1,2,4-triazol-3-yl)phenol
CID 167302063
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
2-[6-[cyclopropyl-[(1S,3R,5R)-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(6-fluoro-5-methoxy-3-pyridinyl)phenol
CID 167302234
2-[6-[cyclopropyl-[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)phenol
CID 167301862
4-[4-[6-[cyclopropyl-[(1S,3S,5R,6S)-6-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one
CID 166581090
5-fluoro-4-[3-hydroxy-4-[6-[methyl-[(1S,3R,5R)-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]phenyl]-1-methylpyridin-2-one
CID 167305695
2-[6-[cyclopropyl-[(1S,2R,3R,5S)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(5-fluoro-6-methoxy-3-pyridinyl)phenol
CID 166580786
2-[6-[cyclopropyl-[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(2-methyltetrazol-5-yl)phenol
CID 166580707

Frequently Asked Questions

What is the IUPAC name of 2-[6-[cyclopropyl-[(1R,3S,5R)-1-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol?
The IUPAC name of 2-[6-[cyclopropyl-[(1R,3S,5R)-1-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol (CID 166580716) is 2-[6-[cyclopropyl-[(1R,3S,5R)-1-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol.
What is the SMILES notation for 2-[6-[cyclopropyl-[(1R,3S,5R)-1-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol?
The canonical SMILES for 2-[6-[cyclopropyl-[(1R,3S,5R)-1-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol is Cn1cc(-c2ccc(-c3ncc(N(C4CC4)[C@H]4C[C@H]5CC[C@](C(F)(F)F)(C4)N5)nn3)c(O)c2)cn1.
What is the InChIKey of 2-[6-[cyclopropyl-[(1R,3S,5R)-1-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol?
The InChIKey is MJFWKNZOOXEPHW-WLENULPWSA-N. The full InChI is InChI=1S/C24H26F3N7O/c1-33-13-15(11-29-33)14-2-5-19(20(35)8-14)22-28-12-21(31-32-22)34(17-3-4-17)18-9-16-6-7-23(10-18,30-16)24(25,26)27/h2,5,8,11-13,16-18,30,35H,3-4,6-7,9-10H2,1H3/t16-,18+,23-/m1/s1.
What are the key properties of 2-[6-[cyclopropyl-[(1R,3S,5R)-1-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol?
2-[6-[cyclopropyl-[(1R,3S,5R)-1-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol has a molecular weight of 485.51 g/mol, XLogP of 3.83, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[cyclopropyl-[(1R,3S,5R)-1-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol is sourced from PubChem (CID 166580716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).