N-[(2R)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

C14H16F3N7 — CID 95576390

IUPACN-[(2R)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCc1cc(C)n(C[C@@H](C)Nc2ccc3nnc(C(F)(F)F)n3n2)n1
InChIInChI=1S/C14H16F3N7/c1-8-6-10(3)23(21-8)7-9(2)18-11-4-5-12-19-20-13(14(15,16)17)24(12)22-11/h4-6,9H,7H2,1-3H3,(H,18,22)/t9-/m1/s1
InChIKeyBPGVBILWPPHREB-SECBINFHSA-N
MW339.33 g/mol
LogP2.46
Rot. Bonds4

About N-[(2R)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

N-[(2R)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (PubChem CID 95576390) has the molecular formula C14H16F3N7 and a molecular weight of 339.33 g/mol. Its IUPAC name is N-[(2R)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.

Molecular Properties

Compound NameN-[(2R)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
PubChem CID95576390
Molecular FormulaC14H16F3N7
Molecular Weight339.33 g/mol
Exact Mass339.14
IUPAC NameN-[(2R)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCc1cc(C)n(C[C@@H](C)Nc2ccc3nnc(C(F)(F)F)n3n2)n1
InChIInChI=1S/C14H16F3N7/c1-8-6-10(3)23(21-8)7-9(2)18-11-4-5-12-19-20-13(14(15,16)17)24(12)22-11/h4-6,9H,7H2,1-3H3,(H,18,22)/t9-/m1/s1
InChIKeyBPGVBILWPPHREB-SECBINFHSA-N
XLogP2.46
TPSA72.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.33
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The IUPAC name of N-[(2R)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (CID 95576390) is N-[(2R)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.
What is the SMILES notation for N-[(2R)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The canonical SMILES for N-[(2R)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is Cc1cc(C)n(C[C@@H](C)Nc2ccc3nnc(C(F)(F)F)n3n2)n1.
What is the InChIKey of N-[(2R)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The InChIKey is BPGVBILWPPHREB-SECBINFHSA-N. The full InChI is InChI=1S/C14H16F3N7/c1-8-6-10(3)23(21-8)7-9(2)18-11-4-5-12-19-20-13(14(15,16)17)24(12)22-11/h4-6,9H,7H2,1-3H3,(H,18,22)/t9-/m1/s1.
What are the key properties of N-[(2R)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
N-[(2R)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine has a molecular weight of 339.33 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is sourced from PubChem (CID 95576390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).