cyclobutyl 2-amino-5-[4-[methyl-[[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]carbamoyl]amino]piperidin-1-yl]pyridine-3-carboximidate

C24H30F3N7O3 — CID 170788402

IUPACcyclobutyl 2-amino-5-[4-[methyl-[[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]carbamoyl]amino]piperidin-1-yl]pyridine-3-carboximidate
SMILES[H]/N=C(\OC1CCC1)c1cc(N2CCC(N(C)C(=O)Nc3cc(C(F)(F)F)cn(C)c3=O)CC2)cnc1N
InChIInChI=1S/C24H30F3N7O3/c1-32-13-14(24(25,26)27)10-19(22(32)35)31-23(36)33(2)15-6-8-34(9-7-15)16-11-18(20(28)30-12-16)21(29)37-17-4-3-5-17/h10-13,15,17,29H,3-9H2,1-2H3,(H2,28,30)(H,31,36)/b29-21-
InChIKeyAHLQEWMSBWESIK-ANYBSYGZSA-N
MW521.54 g/mol
LogP3.41
Rot. Bonds5

About cyclobutyl 2-amino-5-[4-[methyl-[[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]carbamoyl]amino]piperidin-1-yl]pyridine-3-carboximidate

cyclobutyl 2-amino-5-[4-[methyl-[[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]carbamoyl]amino]piperidin-1-yl]pyridine-3-carboximidate (PubChem CID 170788402) has the molecular formula C24H30F3N7O3 and a molecular weight of 521.54 g/mol. Its IUPAC name is cyclobutyl 2-amino-5-[4-[methyl-[[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]carbamoyl]amino]piperidin-1-yl]pyridine-3-carboximidate.

Molecular Properties

Compound Namecyclobutyl 2-amino-5-[4-[methyl-[[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]carbamoyl]amino]piperidin-1-yl]pyridine-3-carboximidate
PubChem CID170788402
Molecular FormulaC24H30F3N7O3
Molecular Weight521.54 g/mol
Exact Mass521.24
IUPAC Namecyclobutyl 2-amino-5-[4-[methyl-[[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]carbamoyl]amino]piperidin-1-yl]pyridine-3-carboximidate
SMILES[H]/N=C(\OC1CCC1)c1cc(N2CCC(N(C)C(=O)Nc3cc(C(F)(F)F)cn(C)c3=O)CC2)cnc1N
InChIInChI=1S/C24H30F3N7O3/c1-32-13-14(24(25,26)27)10-19(22(32)35)31-23(36)33(2)15-6-8-34(9-7-15)16-11-18(20(28)30-12-16)21(29)37-17-4-3-5-17/h10-13,15,17,29H,3-9H2,1-2H3,(H2,28,30)(H,31,36)/b29-21-
InChIKeyAHLQEWMSBWESIK-ANYBSYGZSA-N
XLogP3.41
TPSA129.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.54
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclobutyl 2-amino-5-[4-[methyl-[[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]carbamoyl]amino]piperidin-1-yl]pyridine-3-carboximidate?
The IUPAC name of cyclobutyl 2-amino-5-[4-[methyl-[[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]carbamoyl]amino]piperidin-1-yl]pyridine-3-carboximidate (CID 170788402) is cyclobutyl 2-amino-5-[4-[methyl-[[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]carbamoyl]amino]piperidin-1-yl]pyridine-3-carboximidate.
What is the SMILES notation for cyclobutyl 2-amino-5-[4-[methyl-[[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]carbamoyl]amino]piperidin-1-yl]pyridine-3-carboximidate?
The canonical SMILES for cyclobutyl 2-amino-5-[4-[methyl-[[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]carbamoyl]amino]piperidin-1-yl]pyridine-3-carboximidate is [H]/N=C(\OC1CCC1)c1cc(N2CCC(N(C)C(=O)Nc3cc(C(F)(F)F)cn(C)c3=O)CC2)cnc1N.
What is the InChIKey of cyclobutyl 2-amino-5-[4-[methyl-[[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]carbamoyl]amino]piperidin-1-yl]pyridine-3-carboximidate?
The InChIKey is AHLQEWMSBWESIK-ANYBSYGZSA-N. The full InChI is InChI=1S/C24H30F3N7O3/c1-32-13-14(24(25,26)27)10-19(22(32)35)31-23(36)33(2)15-6-8-34(9-7-15)16-11-18(20(28)30-12-16)21(29)37-17-4-3-5-17/h10-13,15,17,29H,3-9H2,1-2H3,(H2,28,30)(H,31,36)/b29-21-.
What are the key properties of cyclobutyl 2-amino-5-[4-[methyl-[[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]carbamoyl]amino]piperidin-1-yl]pyridine-3-carboximidate?
cyclobutyl 2-amino-5-[4-[methyl-[[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]carbamoyl]amino]piperidin-1-yl]pyridine-3-carboximidate has a molecular weight of 521.54 g/mol, XLogP of 3.41, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl 2-amino-5-[4-[methyl-[[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]carbamoyl]amino]piperidin-1-yl]pyridine-3-carboximidate is sourced from PubChem (CID 170788402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).