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

C20H24N8O3 — CID 142721475

IUPAC[(1S,2R)-2-[[6-carbamoyl-5-[(1-methylpyrrolo[2,3-b]pyridin-6-yl)amino]pyridazin-3-yl]amino]cyclohexyl]carbamic acid
SMILESCn1ccc2ccc(Nc3cc(N[C@@H]4CCCC[C@@H]4NC(=O)O)nnc3C(N)=O)nc21
InChIInChI=1S/C20H24N8O3/c1-28-9-8-11-6-7-15(25-19(11)28)23-14-10-16(26-27-17(14)18(21)29)22-12-4-2-3-5-13(12)24-20(30)31/h6-10,12-13,24H,2-5H2,1H3,(H2,21,29)(H,30,31)(H2,22,23,25,26)/t12-,13+/m1/s1
InChIKeyKVKDEUGWBLDAMR-OLZOCXBDSA-N
MW424.47 g/mol
LogP2.20
Rot. Bonds6

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

[(1S,2R)-2-[[6-carbamoyl-5-[(1-methylpyrrolo[2,3-b]pyridin-6-yl)amino]pyridazin-3-yl]amino]cyclohexyl]carbamic acid (PubChem CID 142721475) has the molecular formula C20H24N8O3 and a molecular weight of 424.47 g/mol. Its IUPAC name is [(1S,2R)-2-[[6-carbamoyl-5-[(1-methylpyrrolo[2,3-b]pyridin-6-yl)amino]pyridazin-3-yl]amino]cyclohexyl]carbamic acid.

Molecular Properties

Compound Name[(1S,2R)-2-[[6-carbamoyl-5-[(1-methylpyrrolo[2,3-b]pyridin-6-yl)amino]pyridazin-3-yl]amino]cyclohexyl]carbamic acid
PubChem CID142721475
Molecular FormulaC20H24N8O3
Molecular Weight424.47 g/mol
Exact Mass424.20
IUPAC Name[(1S,2R)-2-[[6-carbamoyl-5-[(1-methylpyrrolo[2,3-b]pyridin-6-yl)amino]pyridazin-3-yl]amino]cyclohexyl]carbamic acid
SMILESCn1ccc2ccc(Nc3cc(N[C@@H]4CCCC[C@@H]4NC(=O)O)nnc3C(N)=O)nc21
InChIInChI=1S/C20H24N8O3/c1-28-9-8-11-6-7-15(25-19(11)28)23-14-10-16(26-27-17(14)18(21)29)22-12-4-2-3-5-13(12)24-20(30)31/h6-10,12-13,24H,2-5H2,1H3,(H2,21,29)(H,30,31)(H2,22,23,25,26)/t12-,13+/m1/s1
InChIKeyKVKDEUGWBLDAMR-OLZOCXBDSA-N
XLogP2.20
TPSA160.08 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.47
LogP ≤ 52.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze [(1S,2R)-2-[[6-carbamoyl-5-[(1-methylpyrrolo[2,3-b]pyridin-6-yl)amino]pyridazin-3-yl]amino]cyclohexyl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-[[6-carbamoyl-5-[(1-methylpyrrolo[2,3-b]pyridin-6-yl)amino]pyridazin-3-yl]amino]cyclohexyl]carbamic acid?
The IUPAC name of [(1S,2R)-2-[[6-carbamoyl-5-[(1-methylpyrrolo[2,3-b]pyridin-6-yl)amino]pyridazin-3-yl]amino]cyclohexyl]carbamic acid (CID 142721475) is [(1S,2R)-2-[[6-carbamoyl-5-[(1-methylpyrrolo[2,3-b]pyridin-6-yl)amino]pyridazin-3-yl]amino]cyclohexyl]carbamic acid.
What is the SMILES notation for [(1S,2R)-2-[[6-carbamoyl-5-[(1-methylpyrrolo[2,3-b]pyridin-6-yl)amino]pyridazin-3-yl]amino]cyclohexyl]carbamic acid?
The canonical SMILES for [(1S,2R)-2-[[6-carbamoyl-5-[(1-methylpyrrolo[2,3-b]pyridin-6-yl)amino]pyridazin-3-yl]amino]cyclohexyl]carbamic acid is Cn1ccc2ccc(Nc3cc(N[C@@H]4CCCC[C@@H]4NC(=O)O)nnc3C(N)=O)nc21.
What is the InChIKey of [(1S,2R)-2-[[6-carbamoyl-5-[(1-methylpyrrolo[2,3-b]pyridin-6-yl)amino]pyridazin-3-yl]amino]cyclohexyl]carbamic acid?
The InChIKey is KVKDEUGWBLDAMR-OLZOCXBDSA-N. The full InChI is InChI=1S/C20H24N8O3/c1-28-9-8-11-6-7-15(25-19(11)28)23-14-10-16(26-27-17(14)18(21)29)22-12-4-2-3-5-13(12)24-20(30)31/h6-10,12-13,24H,2-5H2,1H3,(H2,21,29)(H,30,31)(H2,22,23,25,26)/t12-,13+/m1/s1.
What are the key properties of [(1S,2R)-2-[[6-carbamoyl-5-[(1-methylpyrrolo[2,3-b]pyridin-6-yl)amino]pyridazin-3-yl]amino]cyclohexyl]carbamic acid?
[(1S,2R)-2-[[6-carbamoyl-5-[(1-methylpyrrolo[2,3-b]pyridin-6-yl)amino]pyridazin-3-yl]amino]cyclohexyl]carbamic acid has a molecular weight of 424.47 g/mol, XLogP of 2.20, 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-methylpyrrolo[2,3-b]pyridin-6-yl)amino]pyridazin-3-yl]amino]cyclohexyl]carbamic acid is sourced from PubChem (CID 142721475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).