(3R)-1-[[1-[1-[4-(methylamino)pyrimidin-2-yl]piperidin-4-yl]triazol-4-yl]methyl]pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)

C21H28F6N8O5 — CID 154888202

IUPAC(3R)-1-[[1-[1-[4-(methylamino)pyrimidin-2-yl]piperidin-4-yl]triazol-4-yl]methyl]pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)
SMILESCNc1ccnc(N2CCC(n3cc(CN4CC[C@@H](O)C4)nn3)CC2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N8O.2C2HF3O2/c1-18-16-2-6-19-17(20-16)24-8-3-14(4-9-24)25-11-13(21-22-25)10-23-7-5-15(26)12-23;2*3-2(4,5)1(6)7/h2,6,11,14-15,26H,3-5,7-10,12H2,1H3,(H,18,19,20);2*(H,6,7)/t15-;;/m1../s1
InChIKeyMFBOFXDHLYXEFA-QCUBGVIVSA-N
MW586.49 g/mol
LogP1.78
Rot. Bonds5

About (3R)-1-[[1-[1-[4-(methylamino)pyrimidin-2-yl]piperidin-4-yl]triazol-4-yl]methyl]pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)

(3R)-1-[[1-[1-[4-(methylamino)pyrimidin-2-yl]piperidin-4-yl]triazol-4-yl]methyl]pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154888202) has the molecular formula C21H28F6N8O5 and a molecular weight of 586.49 g/mol. Its IUPAC name is (3R)-1-[[1-[1-[4-(methylamino)pyrimidin-2-yl]piperidin-4-yl]triazol-4-yl]methyl]pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(3R)-1-[[1-[1-[4-(methylamino)pyrimidin-2-yl]piperidin-4-yl]triazol-4-yl]methyl]pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)
PubChem CID154888202
Molecular FormulaC21H28F6N8O5
Molecular Weight586.49 g/mol
Exact Mass586.21
IUPAC Name(3R)-1-[[1-[1-[4-(methylamino)pyrimidin-2-yl]piperidin-4-yl]triazol-4-yl]methyl]pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)
SMILESCNc1ccnc(N2CCC(n3cc(CN4CC[C@@H](O)C4)nn3)CC2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N8O.2C2HF3O2/c1-18-16-2-6-19-17(20-16)24-8-3-14(4-9-24)25-11-13(21-22-25)10-23-7-5-15(26)12-23;2*3-2(4,5)1(6)7/h2,6,11,14-15,26H,3-5,7-10,12H2,1H3,(H,18,19,20);2*(H,6,7)/t15-;;/m1../s1
InChIKeyMFBOFXDHLYXEFA-QCUBGVIVSA-N
XLogP1.78
TPSA169.83 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.49
LogP ≤ 51.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze (3R)-1-[[1-[1-[4-(methylamino)pyrimidin-2-yl]piperidin-4-yl]triazol-4-yl]methyl]pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid) 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

Methyl 3-[4-[[2-[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]-6-morpholin-4-ylpyrimidin-4-yl]amino]piperidin-1-yl]propanoate
CID 167413182
(3S,4S)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)
CID 87937395
4-[4-[4-[[Cyclohexyl(methyl)amino]methyl]triazol-1-yl]piperidin-1-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 154884544
2-[4-[4-(Piperazin-1-ylmethyl)triazol-1-yl]piperidin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid)
CID 154885284
4-[4-[4-[(3-Methylpiperidin-1-yl)methyl]triazol-1-yl]piperidin-1-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 154885372
1-[[1-[1-(2,5-Dimethylpyrimidin-4-yl)piperidin-4-yl]triazol-4-yl]methyl]-1,4-diazepane;bis(2,2,2-trifluoroacetic acid)
CID 154885761
(3R)-1-[[1-[[1-(3-methylpyrazin-2-yl)piperidin-4-yl]methyl]triazol-4-yl]methyl]pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)
CID 154886450
5-Methyl-2-[3-[[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]methyl]piperidin-1-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)
CID 154888460
4-[[1-(1-Pyrimidin-2-ylpiperidin-4-yl)triazol-4-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)
CID 154889426
1-[[1-[(1-Pyrimidin-2-ylpiperidin-4-yl)methyl]triazol-4-yl]methyl]-1,4-diazepane;bis(2,2,2-trifluoroacetic acid)
CID 154889480
[1-[[1-(6-Morpholin-4-ylpyrimidin-4-yl)piperidin-3-yl]methyl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid)
CID 154890371
2-[1-[1-[4-(Methylamino)pyrimidin-2-yl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid
CID 154890957

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[[1-[1-[4-(methylamino)pyrimidin-2-yl]piperidin-4-yl]triazol-4-yl]methyl]pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (3R)-1-[[1-[1-[4-(methylamino)pyrimidin-2-yl]piperidin-4-yl]triazol-4-yl]methyl]pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid) (CID 154888202) is (3R)-1-[[1-[1-[4-(methylamino)pyrimidin-2-yl]piperidin-4-yl]triazol-4-yl]methyl]pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (3R)-1-[[1-[1-[4-(methylamino)pyrimidin-2-yl]piperidin-4-yl]triazol-4-yl]methyl]pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (3R)-1-[[1-[1-[4-(methylamino)pyrimidin-2-yl]piperidin-4-yl]triazol-4-yl]methyl]pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid) is CNc1ccnc(N2CCC(n3cc(CN4CC[C@@H](O)C4)nn3)CC2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (3R)-1-[[1-[1-[4-(methylamino)pyrimidin-2-yl]piperidin-4-yl]triazol-4-yl]methyl]pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is MFBOFXDHLYXEFA-QCUBGVIVSA-N. The full InChI is InChI=1S/C17H26N8O.2C2HF3O2/c1-18-16-2-6-19-17(20-16)24-8-3-14(4-9-24)25-11-13(21-22-25)10-23-7-5-15(26)12-23;2*3-2(4,5)1(6)7/h2,6,11,14-15,26H,3-5,7-10,12H2,1H3,(H,18,19,20);2*(H,6,7)/t15-;;/m1../s1.
What are the key properties of (3R)-1-[[1-[1-[4-(methylamino)pyrimidin-2-yl]piperidin-4-yl]triazol-4-yl]methyl]pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)?
(3R)-1-[[1-[1-[4-(methylamino)pyrimidin-2-yl]piperidin-4-yl]triazol-4-yl]methyl]pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 586.49 g/mol, XLogP of 1.78, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[[1-[1-[4-(methylamino)pyrimidin-2-yl]piperidin-4-yl]triazol-4-yl]methyl]pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154888202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).