2-[(3R)-3-[[1-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]pyrrolo[1,2-d][1,2,4]triazin-4-yl]amino]piperidin-1-yl]propan-1-ol

C22H24F5N5O2 — CID 176769485

IUPAC2-[(3R)-3-[[1-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]pyrrolo[1,2-d][1,2,4]triazin-4-yl]amino]piperidin-1-yl]propan-1-ol
SMILESCC(CO)N1CCC[C@@H](Nc2nnc(-c3ccc(C(F)(F)F)cc3OC(F)F)c3cccn23)C1
InChIInChI=1S/C22H24F5N5O2/c1-13(12-33)31-8-2-4-15(11-31)28-21-30-29-19(17-5-3-9-32(17)21)16-7-6-14(22(25,26)27)10-18(16)34-20(23)24/h3,5-7,9-10,13,15,20,33H,2,4,8,11-12H2,1H3,(H,28,30)/t13?,15-/m1/s1
InChIKeyBEZZBTYZOOWTSA-AWKYBWMHSA-N
MW485.46 g/mol
LogP4.27
Rot. Bonds7

About 2-[(3R)-3-[[1-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]pyrrolo[1,2-d][1,2,4]triazin-4-yl]amino]piperidin-1-yl]propan-1-ol

2-[(3R)-3-[[1-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]pyrrolo[1,2-d][1,2,4]triazin-4-yl]amino]piperidin-1-yl]propan-1-ol (PubChem CID 176769485) has the molecular formula C22H24F5N5O2 and a molecular weight of 485.46 g/mol. Its IUPAC name is 2-[(3R)-3-[[1-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]pyrrolo[1,2-d][1,2,4]triazin-4-yl]amino]piperidin-1-yl]propan-1-ol.

Molecular Properties

Compound Name2-[(3R)-3-[[1-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]pyrrolo[1,2-d][1,2,4]triazin-4-yl]amino]piperidin-1-yl]propan-1-ol
PubChem CID176769485
Molecular FormulaC22H24F5N5O2
Molecular Weight485.46 g/mol
Exact Mass485.19
IUPAC Name2-[(3R)-3-[[1-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]pyrrolo[1,2-d][1,2,4]triazin-4-yl]amino]piperidin-1-yl]propan-1-ol
SMILESCC(CO)N1CCC[C@@H](Nc2nnc(-c3ccc(C(F)(F)F)cc3OC(F)F)c3cccn23)C1
InChIInChI=1S/C22H24F5N5O2/c1-13(12-33)31-8-2-4-15(11-31)28-21-30-29-19(17-5-3-9-32(17)21)16-7-6-14(22(25,26)27)10-18(16)34-20(23)24/h3,5-7,9-10,13,15,20,33H,2,4,8,11-12H2,1H3,(H,28,30)/t13?,15-/m1/s1
InChIKeyBEZZBTYZOOWTSA-AWKYBWMHSA-N
XLogP4.27
TPSA74.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.46
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[(3R)-3-[[1-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]pyrrolo[1,2-d][1,2,4]triazin-4-yl]amino]piperidin-1-yl]propan-1-ol with MolForge

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

Launch Full Analysis

Related Compounds

1-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyrrolo[1,2-d][1,2,4]triazin-4-amine
CID 171852361
2-[4-[[(3R)-1-(1,2,2-trifluoroethyl)piperidin-3-yl]amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]-5-(trifluoromethyl)phenol
CID 175599259
1-[2,4-bis(trifluoromethyl)phenyl]-N-[(3R)-1-propan-2-ylpiperidin-3-yl]pyrrolo[1,2-d][1,2,4]triazin-4-amine
CID 171852103
1-[4-chloro-2-(difluoromethoxy)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyrrolo[1,2-d][1,2,4]triazin-4-amine
CID 171852788
2-[4-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]-5-(trifluoromethyl)phenol
CID 171852271
cis-(1S,3R)-3-[[1-[2-(trifluoromethoxy)-4-(trifluoromethyl)phenyl]pyrrolo[1,2-d][1,2,4]triazin-4-yl]amino]cyclohexan-1-ol
CID 176769700
2-[4-[[(3R)-1-(2-hydroxy-2-methylpropyl)piperidin-3-yl]amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]-5-(trifluoromethyl)phenol
CID 171852562
1-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]imidazo[1,5-d][1,2,4]triazin-4-amine;formic acid
CID 175599265
2-[4-[[(3R)-piperidin-3-yl]amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]-5-(trifluoromethyl)phenol
CID 171852464
2-[(3R)-3-[[1-[4-methoxy-2-(trifluoromethyl)phenyl]pyrrolo[1,2-d][1,2,4]triazin-4-yl]amino]piperidin-1-yl]ethanol
CID 171852733
2-[4-[[(3R)-1-(1-hydroxypropan-2-yl)piperidin-3-yl]amino]furo[2,3-d]pyridazin-7-yl]-5-(trifluoromethyl)phenol
CID 170260047
1-[4-methoxy-2-(trifluoromethoxy)phenyl]-N-(1-methylpiperidin-3-yl)pyrrolo[1,2-d][1,2,4]triazin-4-amine
CID 169153996

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-[[1-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]pyrrolo[1,2-d][1,2,4]triazin-4-yl]amino]piperidin-1-yl]propan-1-ol?
The IUPAC name of 2-[(3R)-3-[[1-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]pyrrolo[1,2-d][1,2,4]triazin-4-yl]amino]piperidin-1-yl]propan-1-ol (CID 176769485) is 2-[(3R)-3-[[1-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]pyrrolo[1,2-d][1,2,4]triazin-4-yl]amino]piperidin-1-yl]propan-1-ol.
What is the SMILES notation for 2-[(3R)-3-[[1-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]pyrrolo[1,2-d][1,2,4]triazin-4-yl]amino]piperidin-1-yl]propan-1-ol?
The canonical SMILES for 2-[(3R)-3-[[1-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]pyrrolo[1,2-d][1,2,4]triazin-4-yl]amino]piperidin-1-yl]propan-1-ol is CC(CO)N1CCC[C@@H](Nc2nnc(-c3ccc(C(F)(F)F)cc3OC(F)F)c3cccn23)C1.
What is the InChIKey of 2-[(3R)-3-[[1-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]pyrrolo[1,2-d][1,2,4]triazin-4-yl]amino]piperidin-1-yl]propan-1-ol?
The InChIKey is BEZZBTYZOOWTSA-AWKYBWMHSA-N. The full InChI is InChI=1S/C22H24F5N5O2/c1-13(12-33)31-8-2-4-15(11-31)28-21-30-29-19(17-5-3-9-32(17)21)16-7-6-14(22(25,26)27)10-18(16)34-20(23)24/h3,5-7,9-10,13,15,20,33H,2,4,8,11-12H2,1H3,(H,28,30)/t13?,15-/m1/s1.
What are the key properties of 2-[(3R)-3-[[1-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]pyrrolo[1,2-d][1,2,4]triazin-4-yl]amino]piperidin-1-yl]propan-1-ol?
2-[(3R)-3-[[1-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]pyrrolo[1,2-d][1,2,4]triazin-4-yl]amino]piperidin-1-yl]propan-1-ol has a molecular weight of 485.46 g/mol, XLogP of 4.27, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-[[1-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]pyrrolo[1,2-d][1,2,4]triazin-4-yl]amino]piperidin-1-yl]propan-1-ol is sourced from PubChem (CID 176769485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).