methyl 4-amino-6-[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]carbamoylamino]pyridine-3-carboximidate

C20H25FN6O2 — CID 123889747

IUPACmethyl 4-amino-6-[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]carbamoylamino]pyridine-3-carboximidate
SMILES[H]/N=C(\OC)c1cnc(NC(=O)NC2CCCN(Cc3ccccc3F)C2)cc1N
InChIInChI=1S/C20H25FN6O2/c1-29-19(23)15-10-24-18(9-17(15)22)26-20(28)25-14-6-4-8-27(12-14)11-13-5-2-3-7-16(13)21/h2-3,5,7,9-10,14,23H,4,6,8,11-12H2,1H3,(H4,22,24,25,26,28)/b23-19-
InChIKeyJDTBXYORLILPCE-NMWGTECJSA-N
MW400.46 g/mol
LogP2.56
Rot. Bonds5

About methyl 4-amino-6-[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]carbamoylamino]pyridine-3-carboximidate

methyl 4-amino-6-[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]carbamoylamino]pyridine-3-carboximidate (PubChem CID 123889747) has the molecular formula C20H25FN6O2 and a molecular weight of 400.46 g/mol. Its IUPAC name is methyl 4-amino-6-[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]carbamoylamino]pyridine-3-carboximidate.

Molecular Properties

Compound Namemethyl 4-amino-6-[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]carbamoylamino]pyridine-3-carboximidate
PubChem CID123889747
Molecular FormulaC20H25FN6O2
Molecular Weight400.46 g/mol
Exact Mass400.20
IUPAC Namemethyl 4-amino-6-[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]carbamoylamino]pyridine-3-carboximidate
SMILES[H]/N=C(\OC)c1cnc(NC(=O)NC2CCCN(Cc3ccccc3F)C2)cc1N
InChIInChI=1S/C20H25FN6O2/c1-29-19(23)15-10-24-18(9-17(15)22)26-20(28)25-14-6-4-8-27(12-14)11-13-5-2-3-7-16(13)21/h2-3,5,7,9-10,14,23H,4,6,8,11-12H2,1H3,(H4,22,24,25,26,28)/b23-19-
InChIKeyJDTBXYORLILPCE-NMWGTECJSA-N
XLogP2.56
TPSA116.36 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 52.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[(2-fluorophenyl)methyl]piperidin-3-yl]-1-(methoxymethyl)cyclobutane-1-carboxamide
CID 56892586
N-[1-[(2-fluorophenyl)methyl]piperidin-3-yl]-2-methylbenzamide
CID 23723582
5-acetyl-N-[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]thiophene-2-carboxamide
CID 42310633
butyl N-[1-[(2-fluorophenyl)methyl]piperidin-3-yl]carbamate
CID 56912606
N-[1-[(2-fluorophenyl)methyl]piperidin-3-yl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
CID 56712984
N-[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 95713609
N-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-1-methyl-4-phenylpiperidine-4-carboxamide
CID 42307959
N-[1-[(2-fluorophenyl)methyl]piperidin-3-yl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
CID 45219277
N-[1-[(2-fluorophenyl)methyl]piperidin-3-yl]cyclopentene-1-carboxamide
CID 45185934
N-[1-[(2-fluorophenyl)methyl]piperidin-3-yl]-2-(1-methylpyrrol-2-yl)-2-oxoacetamide
CID 131921487
N-[1-[(2-fluorophenyl)methyl]piperidin-3-yl]-1,2-dimethylpyrrole-3-carboxamide
CID 122569970
methyl 4-amino-6-[(2-hydroxy-1-phenylpropyl)carbamoylamino]pyridine-3-carboximidate
CID 123695637

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-6-[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]carbamoylamino]pyridine-3-carboximidate?
The IUPAC name of methyl 4-amino-6-[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]carbamoylamino]pyridine-3-carboximidate (CID 123889747) is methyl 4-amino-6-[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]carbamoylamino]pyridine-3-carboximidate.
What is the SMILES notation for methyl 4-amino-6-[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]carbamoylamino]pyridine-3-carboximidate?
The canonical SMILES for methyl 4-amino-6-[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]carbamoylamino]pyridine-3-carboximidate is [H]/N=C(\OC)c1cnc(NC(=O)NC2CCCN(Cc3ccccc3F)C2)cc1N.
What is the InChIKey of methyl 4-amino-6-[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]carbamoylamino]pyridine-3-carboximidate?
The InChIKey is JDTBXYORLILPCE-NMWGTECJSA-N. The full InChI is InChI=1S/C20H25FN6O2/c1-29-19(23)15-10-24-18(9-17(15)22)26-20(28)25-14-6-4-8-27(12-14)11-13-5-2-3-7-16(13)21/h2-3,5,7,9-10,14,23H,4,6,8,11-12H2,1H3,(H4,22,24,25,26,28)/b23-19-.
What are the key properties of methyl 4-amino-6-[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]carbamoylamino]pyridine-3-carboximidate?
methyl 4-amino-6-[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]carbamoylamino]pyridine-3-carboximidate has a molecular weight of 400.46 g/mol, XLogP of 2.56, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-6-[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]carbamoylamino]pyridine-3-carboximidate is sourced from PubChem (CID 123889747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).