[(1S,2R)-2-[[6-carbamoyl-5-[(1-methylpyrazol-3-yl)amino]pyridazin-3-yl]amino]cyclohexyl]carbamic acid

C16H22N8O3 — CID 142721477

IUPAC[(1S,2R)-2-[[6-carbamoyl-5-[(1-methylpyrazol-3-yl)amino]pyridazin-3-yl]amino]cyclohexyl]carbamic acid
SMILESCn1ccc(Nc2cc(N[C@@H]3CCCC[C@@H]3NC(=O)O)nnc2C(N)=O)n1
InChIInChI=1S/C16H22N8O3/c1-24-7-6-12(23-24)19-11-8-13(21-22-14(11)15(17)25)18-9-4-2-3-5-10(9)20-16(26)27/h6-10,20H,2-5H2,1H3,(H2,17,25)(H,26,27)(H2,18,19,21,23)/t9-,10+/m1/s1
InChIKeyCRVVUGDXAIXNFM-ZJUUUORDSA-N
MW374.41 g/mol
LogP1.04
Rot. Bonds6

About [(1S,2R)-2-[[6-carbamoyl-5-[(1-methylpyrazol-3-yl)amino]pyridazin-3-yl]amino]cyclohexyl]carbamic acid

[(1S,2R)-2-[[6-carbamoyl-5-[(1-methylpyrazol-3-yl)amino]pyridazin-3-yl]amino]cyclohexyl]carbamic acid (PubChem CID 142721477) has the molecular formula C16H22N8O3 and a molecular weight of 374.41 g/mol. Its IUPAC name is [(1S,2R)-2-[[6-carbamoyl-5-[(1-methylpyrazol-3-yl)amino]pyridazin-3-yl]amino]cyclohexyl]carbamic acid.

Molecular Properties

Compound Name[(1S,2R)-2-[[6-carbamoyl-5-[(1-methylpyrazol-3-yl)amino]pyridazin-3-yl]amino]cyclohexyl]carbamic acid
PubChem CID142721477
Molecular FormulaC16H22N8O3
Molecular Weight374.41 g/mol
Exact Mass374.18
IUPAC Name[(1S,2R)-2-[[6-carbamoyl-5-[(1-methylpyrazol-3-yl)amino]pyridazin-3-yl]amino]cyclohexyl]carbamic acid
SMILESCn1ccc(Nc2cc(N[C@@H]3CCCC[C@@H]3NC(=O)O)nnc2C(N)=O)n1
InChIInChI=1S/C16H22N8O3/c1-24-7-6-12(23-24)19-11-8-13(21-22-14(11)15(17)25)18-9-4-2-3-5-10(9)20-16(26)27/h6-10,20H,2-5H2,1H3,(H2,17,25)(H,26,27)(H2,18,19,21,23)/t9-,10+/m1/s1
InChIKeyCRVVUGDXAIXNFM-ZJUUUORDSA-N
XLogP1.04
TPSA160.08 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.41
LogP ≤ 51.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-[[6-carbamoyl-5-[(1-methylpyrazol-3-yl)amino]pyridazin-3-yl]amino]cyclohexyl]carbamic acid?
The IUPAC name of [(1S,2R)-2-[[6-carbamoyl-5-[(1-methylpyrazol-3-yl)amino]pyridazin-3-yl]amino]cyclohexyl]carbamic acid (CID 142721477) is [(1S,2R)-2-[[6-carbamoyl-5-[(1-methylpyrazol-3-yl)amino]pyridazin-3-yl]amino]cyclohexyl]carbamic acid.
What is the SMILES notation for [(1S,2R)-2-[[6-carbamoyl-5-[(1-methylpyrazol-3-yl)amino]pyridazin-3-yl]amino]cyclohexyl]carbamic acid?
The canonical SMILES for [(1S,2R)-2-[[6-carbamoyl-5-[(1-methylpyrazol-3-yl)amino]pyridazin-3-yl]amino]cyclohexyl]carbamic acid is Cn1ccc(Nc2cc(N[C@@H]3CCCC[C@@H]3NC(=O)O)nnc2C(N)=O)n1.
What is the InChIKey of [(1S,2R)-2-[[6-carbamoyl-5-[(1-methylpyrazol-3-yl)amino]pyridazin-3-yl]amino]cyclohexyl]carbamic acid?
The InChIKey is CRVVUGDXAIXNFM-ZJUUUORDSA-N. The full InChI is InChI=1S/C16H22N8O3/c1-24-7-6-12(23-24)19-11-8-13(21-22-14(11)15(17)25)18-9-4-2-3-5-10(9)20-16(26)27/h6-10,20H,2-5H2,1H3,(H2,17,25)(H,26,27)(H2,18,19,21,23)/t9-,10+/m1/s1.
What are the key properties of [(1S,2R)-2-[[6-carbamoyl-5-[(1-methylpyrazol-3-yl)amino]pyridazin-3-yl]amino]cyclohexyl]carbamic acid?
[(1S,2R)-2-[[6-carbamoyl-5-[(1-methylpyrazol-3-yl)amino]pyridazin-3-yl]amino]cyclohexyl]carbamic acid has a molecular weight of 374.41 g/mol, XLogP of 1.04, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-2-[[6-carbamoyl-5-[(1-methylpyrazol-3-yl)amino]pyridazin-3-yl]amino]cyclohexyl]carbamic acid is sourced from PubChem (CID 142721477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).