3-chloro-6-[4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]piperidin-1-yl]pyridazine;bis(2,2,2-trifluoroacetic acid)

C20H24ClF6N7O4 — CID 154888534

IUPAC3-chloro-6-[4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]piperidin-1-yl]pyridazine;bis(2,2,2-trifluoroacetic acid)
SMILESClc1ccc(N2CCC(n3cc(CN4CCCC4)nn3)CC2)nn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H22ClN7.2C2HF3O2/c17-15-3-4-16(20-19-15)23-9-5-14(6-10-23)24-12-13(18-21-24)11-22-7-1-2-8-22;2*3-2(4,5)1(6)7/h3-4,12,14H,1-2,5-11H2;2*(H,6,7)
InChIKeySXGSVIJQUCKTOU-UHFFFAOYSA-N
MW575.90 g/mol
LogP3.43
Rot. Bonds4

About 3-chloro-6-[4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]piperidin-1-yl]pyridazine;bis(2,2,2-trifluoroacetic acid)

3-chloro-6-[4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]piperidin-1-yl]pyridazine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154888534) has the molecular formula C20H24ClF6N7O4 and a molecular weight of 575.90 g/mol. Its IUPAC name is 3-chloro-6-[4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]piperidin-1-yl]pyridazine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name3-chloro-6-[4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]piperidin-1-yl]pyridazine;bis(2,2,2-trifluoroacetic acid)
PubChem CID154888534
Molecular FormulaC20H24ClF6N7O4
Molecular Weight575.90 g/mol
Exact Mass575.15
IUPAC Name3-chloro-6-[4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]piperidin-1-yl]pyridazine;bis(2,2,2-trifluoroacetic acid)
SMILESClc1ccc(N2CCC(n3cc(CN4CCCC4)nn3)CC2)nn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H22ClN7.2C2HF3O2/c17-15-3-4-16(20-19-15)23-9-5-14(6-10-23)24-12-13(18-21-24)11-22-7-1-2-8-22;2*3-2(4,5)1(6)7/h3-4,12,14H,1-2,5-11H2;2*(H,6,7)
InChIKeySXGSVIJQUCKTOU-UHFFFAOYSA-N
XLogP3.43
TPSA137.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.90
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]-1-(thian-4-yl)piperidine;bis(2,2,2-trifluoroacetic acid)
CID 154891868
2-[4-[4-(piperazin-1-ylmethyl)triazol-1-yl]piperidin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid)
CID 154885284
(2-methyloxolan-2-yl)-[4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid
CID 154890418
[(1S,2R)-2-butylcyclopropyl]-[4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid
CID 171687025
[1-[1-[(4-cyclopentyloxyphenyl)methyl]piperidin-4-yl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid)
CID 154888429
3-[1-(6-chloropyridazin-3-yl)piperidin-4-yl]propanoic acid
CID 55049699
(3S)-1-[[1-[1-(2-methylquinolin-4-yl)piperidin-4-yl]triazol-4-yl]methyl]pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)
CID 154891063
CID 59303878
CID 59303878
[1-[1-[(6-methoxynaphthalen-2-yl)methyl]piperidin-4-yl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid
CID 154888404
[1-[1-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]piperidin-4-yl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid
CID 154887753
[1-[1-(3-fluoro-2-pyridinyl)piperidin-4-yl]triazol-4-yl]methylurea;2,2,2-trifluoroacetic acid
CID 154887494
4-[4-(4-methylphenyl)triazol-1-yl]-1-[(5-methyl-1H-pyrazol-3-yl)methyl]piperidine;2,2,2-trifluoroacetic acid
CID 154885616

Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-[4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]piperidin-1-yl]pyridazine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 3-chloro-6-[4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]piperidin-1-yl]pyridazine;bis(2,2,2-trifluoroacetic acid) (CID 154888534) is 3-chloro-6-[4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]piperidin-1-yl]pyridazine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 3-chloro-6-[4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]piperidin-1-yl]pyridazine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 3-chloro-6-[4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]piperidin-1-yl]pyridazine;bis(2,2,2-trifluoroacetic acid) is Clc1ccc(N2CCC(n3cc(CN4CCCC4)nn3)CC2)nn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 3-chloro-6-[4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]piperidin-1-yl]pyridazine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is SXGSVIJQUCKTOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN7.2C2HF3O2/c17-15-3-4-16(20-19-15)23-9-5-14(6-10-23)24-12-13(18-21-24)11-22-7-1-2-8-22;2*3-2(4,5)1(6)7/h3-4,12,14H,1-2,5-11H2;2*(H,6,7).
What are the key properties of 3-chloro-6-[4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]piperidin-1-yl]pyridazine;bis(2,2,2-trifluoroacetic acid)?
3-chloro-6-[4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]piperidin-1-yl]pyridazine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 575.90 g/mol, XLogP of 3.43, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-[4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]piperidin-1-yl]pyridazine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154888534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).