3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-(3,5-dimethyl-1H-pyrazol-4-yl)pyrazine-2-carboxamide

C23H22ClN11O — CID 24829732

IUPAC3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-(3,5-dimethyl-1H-pyrazol-4-yl)pyrazine-2-carboxamide
SMILESCc1n[nH]c(C)c1-c1cnc(N)c(C(=O)N[C@H](C)c2nnc3ccc(Nc4cccc(Cl)c4)nn23)n1
InChIInChI=1S/C23H22ClN11O/c1-11-19(12(2)31-30-11)16-10-26-21(25)20(29-16)23(36)27-13(3)22-33-32-18-8-7-17(34-35(18)22)28-15-6-4-5-14(24)9-15/h4-10,13H,1-3H3,(H2,25,26)(H,27,36)(H,28,34)(H,30,31)/t13-/m1/s1
InChIKeyMSSLELNXZSWHSV-CYBMUJFWSA-N
MW503.96 g/mol
LogP3.39
Rot. Bonds6

About 3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-(3,5-dimethyl-1H-pyrazol-4-yl)pyrazine-2-carboxamide

3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-(3,5-dimethyl-1H-pyrazol-4-yl)pyrazine-2-carboxamide (PubChem CID 24829732) has the molecular formula C23H22ClN11O and a molecular weight of 503.96 g/mol. Its IUPAC name is 3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-(3,5-dimethyl-1H-pyrazol-4-yl)pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-(3,5-dimethyl-1H-pyrazol-4-yl)pyrazine-2-carboxamide
PubChem CID24829732
Molecular FormulaC23H22ClN11O
Molecular Weight503.96 g/mol
Exact Mass503.17
IUPAC Name3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-(3,5-dimethyl-1H-pyrazol-4-yl)pyrazine-2-carboxamide
SMILESCc1n[nH]c(C)c1-c1cnc(N)c(C(=O)N[C@H](C)c2nnc3ccc(Nc4cccc(Cl)c4)nn23)n1
InChIInChI=1S/C23H22ClN11O/c1-11-19(12(2)31-30-11)16-10-26-21(25)20(29-16)23(36)27-13(3)22-33-32-18-8-7-17(34-35(18)22)28-15-6-4-5-14(24)9-15/h4-10,13H,1-3H3,(H2,25,26)(H,27,36)(H,28,34)(H,30,31)/t13-/m1/s1
InChIKeyMSSLELNXZSWHSV-CYBMUJFWSA-N
XLogP3.39
TPSA164.69 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.96
LogP ≤ 53.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-(3,5-dimethyl-1H-pyrazol-4-yl)pyrazine-2-carboxamide?
The IUPAC name of 3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-(3,5-dimethyl-1H-pyrazol-4-yl)pyrazine-2-carboxamide (CID 24829732) is 3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-(3,5-dimethyl-1H-pyrazol-4-yl)pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-(3,5-dimethyl-1H-pyrazol-4-yl)pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-(3,5-dimethyl-1H-pyrazol-4-yl)pyrazine-2-carboxamide is Cc1n[nH]c(C)c1-c1cnc(N)c(C(=O)N[C@H](C)c2nnc3ccc(Nc4cccc(Cl)c4)nn23)n1.
What is the InChIKey of 3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-(3,5-dimethyl-1H-pyrazol-4-yl)pyrazine-2-carboxamide?
The InChIKey is MSSLELNXZSWHSV-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H22ClN11O/c1-11-19(12(2)31-30-11)16-10-26-21(25)20(29-16)23(36)27-13(3)22-33-32-18-8-7-17(34-35(18)22)28-15-6-4-5-14(24)9-15/h4-10,13H,1-3H3,(H2,25,26)(H,27,36)(H,28,34)(H,30,31)/t13-/m1/s1.
What are the key properties of 3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-(3,5-dimethyl-1H-pyrazol-4-yl)pyrazine-2-carboxamide?
3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-(3,5-dimethyl-1H-pyrazol-4-yl)pyrazine-2-carboxamide has a molecular weight of 503.96 g/mol, XLogP of 3.39, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-(3,5-dimethyl-1H-pyrazol-4-yl)pyrazine-2-carboxamide is sourced from PubChem (CID 24829732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).