(3R)-1-[[1-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]triazol-4-yl]methyl]pyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid)

C23H32F6N8O4 — CID 154890007

IUPAC(3R)-1-[[1-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]triazol-4-yl]methyl]pyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCCCc1cnc(N2CCC(n3cc(CN4CC[C@@H](N)C4)nn3)CC2)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H30N8.2C2HF3O2/c1-2-3-15-10-21-19(22-11-15)26-8-5-18(6-9-26)27-14-17(23-24-27)13-25-7-4-16(20)12-25;2*3-2(4,5)1(6)7/h10-11,14,16,18H,2-9,12-13,20H2,1H3;2*(H,6,7)/t16-;;/m1../s1
InChIKeyRNAXTLHVSUGKQI-GGMCWBHBSA-N
MW598.55 g/mol
LogP2.66
Rot. Bonds6

About (3R)-1-[[1-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]triazol-4-yl]methyl]pyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid)

(3R)-1-[[1-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]triazol-4-yl]methyl]pyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154890007) has the molecular formula C23H32F6N8O4 and a molecular weight of 598.55 g/mol. Its IUPAC name is (3R)-1-[[1-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]triazol-4-yl]methyl]pyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(3R)-1-[[1-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]triazol-4-yl]methyl]pyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid)
PubChem CID154890007
Molecular FormulaC23H32F6N8O4
Molecular Weight598.55 g/mol
Exact Mass598.25
IUPAC Name(3R)-1-[[1-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]triazol-4-yl]methyl]pyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCCCc1cnc(N2CCC(n3cc(CN4CC[C@@H](N)C4)nn3)CC2)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H30N8.2C2HF3O2/c1-2-3-15-10-21-19(22-11-15)26-8-5-18(6-9-26)27-14-17(23-24-27)13-25-7-4-16(20)12-25;2*3-2(4,5)1(6)7/h10-11,14,16,18H,2-9,12-13,20H2,1H3;2*(H,6,7)/t16-;;/m1../s1
InChIKeyRNAXTLHVSUGKQI-GGMCWBHBSA-N
XLogP2.66
TPSA163.59 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.55
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (3R)-1-[[1-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]triazol-4-yl]methyl]pyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid) with MolForge

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Launch Full Analysis

Related Compounds

5-[[4-(4-Cyclohexyltriazol-1-yl)piperidin-1-yl]methyl]-2-methylpyrimidine;2,2,2-trifluoroacetic acid
CID 154884429
5-[[4-(4-Tert-butyltriazol-1-yl)piperidin-1-yl]methyl]-2-methylsulfanylpyrimidine;2,2,2-trifluoroacetic acid
CID 154885154
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
4-[4-(cyclohexylmethyl)triazol-1-yl]-1-[(5-methyl-1H-imidazol-4-yl)methyl]piperidine;bis(2,2,2-trifluoroacetic acid)
CID 154887220
5-[[4-(4-cyclopropyltriazol-1-yl)piperidin-1-yl]methyl]-N-propan-2-ylpyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 154888260
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
2-[1-[[1-[5,6-Dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methyl]triazol-4-yl]propan-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 154892005
N,6-dimethyl-2-[4-[4-(piperidin-1-ylmethyl)triazol-1-yl]piperidin-1-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)
CID 154892231
5-Methyl-2-[4-[[4-(piperidin-1-ylmethyl)triazol-1-yl]methyl]piperidin-1-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)
CID 154925169
4-(4-Cyclopropyltriazol-1-yl)-1-[(3-ethylimidazol-4-yl)methyl]piperidine;bis(2,2,2-trifluoroacetic acid)
CID 154925213
N-[[5-[(1-ethylpyrazol-4-yl)methyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-6-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 155866589

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[[1-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]triazol-4-yl]methyl]pyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (3R)-1-[[1-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]triazol-4-yl]methyl]pyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid) (CID 154890007) is (3R)-1-[[1-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]triazol-4-yl]methyl]pyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (3R)-1-[[1-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]triazol-4-yl]methyl]pyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (3R)-1-[[1-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]triazol-4-yl]methyl]pyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid) is CCCc1cnc(N2CCC(n3cc(CN4CC[C@@H](N)C4)nn3)CC2)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (3R)-1-[[1-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]triazol-4-yl]methyl]pyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is RNAXTLHVSUGKQI-GGMCWBHBSA-N. The full InChI is InChI=1S/C19H30N8.2C2HF3O2/c1-2-3-15-10-21-19(22-11-15)26-8-5-18(6-9-26)27-14-17(23-24-27)13-25-7-4-16(20)12-25;2*3-2(4,5)1(6)7/h10-11,14,16,18H,2-9,12-13,20H2,1H3;2*(H,6,7)/t16-;;/m1../s1.
What are the key properties of (3R)-1-[[1-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]triazol-4-yl]methyl]pyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid)?
(3R)-1-[[1-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]triazol-4-yl]methyl]pyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 598.55 g/mol, XLogP of 2.66, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[[1-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]triazol-4-yl]methyl]pyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154890007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).