methyl 1-[[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-hydroxyprop-1-enyl]-2-methyl-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylate

C18H27F2N5O3 — CID 162730048

IUPACmethyl 1-[[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-hydroxyprop-1-enyl]-2-methyl-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylate
SMILESCOC(=O)C1CN(Cc2ccc(/C(N)=C(\CO)N(C)N)nc2C)CC(F)(F)C1
InChIInChI=1S/C18H27F2N5O3/c1-11-12(4-5-14(23-11)16(21)15(9-26)24(2)22)7-25-8-13(17(27)28-3)6-18(19,20)10-25/h4-5,13,26H,6-10,21-22H2,1-3H3/b16-15-
InChIKeyHTYMCJZADRRMFE-NXVVXOECSA-N
MW399.44 g/mol
LogP0.45
Rot. Bonds6

About methyl 1-[[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-hydroxyprop-1-enyl]-2-methyl-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylate

methyl 1-[[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-hydroxyprop-1-enyl]-2-methyl-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylate (PubChem CID 162730048) has the molecular formula C18H27F2N5O3 and a molecular weight of 399.44 g/mol. Its IUPAC name is methyl 1-[[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-hydroxyprop-1-enyl]-2-methyl-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-hydroxyprop-1-enyl]-2-methyl-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylate
PubChem CID162730048
Molecular FormulaC18H27F2N5O3
Molecular Weight399.44 g/mol
Exact Mass399.21
IUPAC Namemethyl 1-[[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-hydroxyprop-1-enyl]-2-methyl-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylate
SMILESCOC(=O)C1CN(Cc2ccc(/C(N)=C(\CO)N(C)N)nc2C)CC(F)(F)C1
InChIInChI=1S/C18H27F2N5O3/c1-11-12(4-5-14(23-11)16(21)15(9-26)24(2)22)7-25-8-13(17(27)28-3)6-18(19,20)10-25/h4-5,13,26H,6-10,21-22H2,1-3H3/b16-15-
InChIKeyHTYMCJZADRRMFE-NXVVXOECSA-N
XLogP0.45
TPSA117.94 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 1-[[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-hydroxyprop-1-enyl]-2-methyl-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl (3S)-1-benzyl-5,5-difluoropiperidine-3-carboxylate
CID 97357046
5,5-difluoro-1-[(5-fluoro-2,4-dimethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 166267915
(Z)-2-[amino(methyl)amino]-1-[5-(cyclohexylmethyl)-6-methyl-2-pyridinyl]-4-methyl-6-phenylhex-1-en-1-amine
CID 166804251
(3S,6S)-1-[(6-chloro-2-methyl-3-pyridinyl)methyl]-6-methylpiperidine-3-carboxamide
CID 97246020
(3R,6R)-1-[(6-chloro-2-methyl-3-pyridinyl)methyl]-6-methylpiperidine-3-carboxamide
CID 98853607
methyl 1-[[6-(dimethylamino)-3-pyridinyl]methyl]azetidine-3-carboxylate
CID 155956657
[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl] 3,3-dimethylpiperidine-1-carboxylate
CID 154935997
methyl 1-[(4-fluoro-2-methylphenyl)methyl]piperidine-3-carboxylate
CID 113345079
methyl 1-[[5-bromo-2-(trifluoromethyl)phenyl]methyl]azetidine-3-carboxylate
CID 155906730
(Z)-2-[amino(methyl)amino]-1-(5,6-dimethyl-2-pyridinyl)-N'-methylprop-1-ene-1,3-diamine;bicyclo[3.1.0]hexane-6-carbaldehyde;cyclobutanol;formaldehyde;methanol
CID 155745574
methyl 1-[(2-fluoro-4-methoxyphenyl)methyl]pyrrolidine-3-carboxylate
CID 102878542
methyl 1-(6-carbamoylpyridazin-3-yl)piperidine-4-carboxylate
CID 79099458

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-hydroxyprop-1-enyl]-2-methyl-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylate?
The IUPAC name of methyl 1-[[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-hydroxyprop-1-enyl]-2-methyl-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylate (CID 162730048) is methyl 1-[[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-hydroxyprop-1-enyl]-2-methyl-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylate.
What is the SMILES notation for methyl 1-[[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-hydroxyprop-1-enyl]-2-methyl-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylate?
The canonical SMILES for methyl 1-[[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-hydroxyprop-1-enyl]-2-methyl-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylate is COC(=O)C1CN(Cc2ccc(/C(N)=C(\CO)N(C)N)nc2C)CC(F)(F)C1.
What is the InChIKey of methyl 1-[[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-hydroxyprop-1-enyl]-2-methyl-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylate?
The InChIKey is HTYMCJZADRRMFE-NXVVXOECSA-N. The full InChI is InChI=1S/C18H27F2N5O3/c1-11-12(4-5-14(23-11)16(21)15(9-26)24(2)22)7-25-8-13(17(27)28-3)6-18(19,20)10-25/h4-5,13,26H,6-10,21-22H2,1-3H3/b16-15-.
What are the key properties of methyl 1-[[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-hydroxyprop-1-enyl]-2-methyl-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylate?
methyl 1-[[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-hydroxyprop-1-enyl]-2-methyl-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylate has a molecular weight of 399.44 g/mol, XLogP of 0.45, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-hydroxyprop-1-enyl]-2-methyl-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylate is sourced from PubChem (CID 162730048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).