N-(1H-indol-7-ylmethyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-amine;2,2,2-trifluoroacetic acid

C20H20F3N7O2 — CID 166245935

IUPACN-(1H-indol-7-ylmethyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-amine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cc(CNC2CCN(c3ccc4nncn4n3)C2)c2[nH]ccc2c1
InChIInChI=1S/C18H19N7.C2HF3O2/c1-2-13-6-8-19-18(13)14(3-1)10-20-15-7-9-24(11-15)17-5-4-16-22-21-12-25(16)23-17;3-2(4,5)1(6)7/h1-6,8,12,15,19-20H,7,9-11H2;(H,6,7)
InChIKeyLDYWWBZOHRFHCP-UHFFFAOYSA-N
MW447.42 g/mol
LogP2.61
Rot. Bonds4

About N-(1H-indol-7-ylmethyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-amine;2,2,2-trifluoroacetic acid

N-(1H-indol-7-ylmethyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-amine;2,2,2-trifluoroacetic acid (PubChem CID 166245935) has the molecular formula C20H20F3N7O2 and a molecular weight of 447.42 g/mol. Its IUPAC name is N-(1H-indol-7-ylmethyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(1H-indol-7-ylmethyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-amine;2,2,2-trifluoroacetic acid
PubChem CID166245935
Molecular FormulaC20H20F3N7O2
Molecular Weight447.42 g/mol
Exact Mass447.16
IUPAC NameN-(1H-indol-7-ylmethyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-amine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cc(CNC2CCN(c3ccc4nncn4n3)C2)c2[nH]ccc2c1
InChIInChI=1S/C18H19N7.C2HF3O2/c1-2-13-6-8-19-18(13)14(3-1)10-20-15-7-9-24(11-15)17-5-4-16-22-21-12-25(16)23-17;3-2(4,5)1(6)7/h1-6,8,12,15,19-20H,7,9-11H2;(H,6,7)
InChIKeyLDYWWBZOHRFHCP-UHFFFAOYSA-N
XLogP2.61
TPSA111.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.42
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-benzylsulfanyl-N-[(3S)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]acetamide
CID 129357972
(1-benzylazetidin-3-yl) N-[(3S)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]carbamate
CID 129357289
2-chloro-N-[(3R)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]benzamide
CID 129357131
2-phenoxy-N-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]acetamide
CID 121022857
1-(2-chlorophenyl)-3-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]urea
CID 121022910
N-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]-1,2-oxazole-5-carboxamide
CID 121022853
2-(1,3-benzodioxol-5-yl)-N-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]acetamide
CID 119105659
N-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]-1H-indole-3-carboxamide
CID 119105652
2,2-dimethyl-N-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]propanamide
CID 163348995
1-(pyridin-3-ylmethyl)-3-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]urea
CID 121022905
N-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]pyridine-3-carboxamide
CID 119105633
N-[(3R)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]furan-3-carboxamide
CID 129356285

Frequently Asked Questions

What is the IUPAC name of N-(1H-indol-7-ylmethyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(1H-indol-7-ylmethyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-amine;2,2,2-trifluoroacetic acid (CID 166245935) is N-(1H-indol-7-ylmethyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(1H-indol-7-ylmethyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(1H-indol-7-ylmethyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-amine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1cc(CNC2CCN(c3ccc4nncn4n3)C2)c2[nH]ccc2c1.
What is the InChIKey of N-(1H-indol-7-ylmethyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-amine;2,2,2-trifluoroacetic acid?
The InChIKey is LDYWWBZOHRFHCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N7.C2HF3O2/c1-2-13-6-8-19-18(13)14(3-1)10-20-15-7-9-24(11-15)17-5-4-16-22-21-12-25(16)23-17;3-2(4,5)1(6)7/h1-6,8,12,15,19-20H,7,9-11H2;(H,6,7).
What are the key properties of N-(1H-indol-7-ylmethyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-amine;2,2,2-trifluoroacetic acid?
N-(1H-indol-7-ylmethyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-amine;2,2,2-trifluoroacetic acid has a molecular weight of 447.42 g/mol, XLogP of 2.61, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-indol-7-ylmethyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166245935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).