[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-[(E)-N-methoxy-C-pyridin-2-ylcarbonimidoyl]piperidin-1-yl]methanone;methane

C26H39FN6O2 — CID 172965775

IUPAC[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-[(E)-N-methoxy-C-pyridin-2-ylcarbonimidoyl]piperidin-1-yl]methanone;methane
SMILESC.C.CO/N=C(/c1ccccn1)C1CCN(C(=O)C2(F)CCN(Cc3ccnc(N)c3)CC2)CC1
InChIInChI=1S/C24H31FN6O2.2CH4/c1-33-29-22(20-4-2-3-10-27-20)19-6-12-31(13-7-19)23(32)24(25)8-14-30(15-9-24)17-18-5-11-28-21(26)16-18;;/h2-5,10-11,16,19H,6-9,12-15,17H2,1H3,(H2,26,28);2*1H4/b29-22+;;
InChIKeyBYFRBLRAOKSAFJ-OXQCRSEHSA-N
MW486.64 g/mol
LogP3.92
Rot. Bonds6

About [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-[(E)-N-methoxy-C-pyridin-2-ylcarbonimidoyl]piperidin-1-yl]methanone;methane

[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-[(E)-N-methoxy-C-pyridin-2-ylcarbonimidoyl]piperidin-1-yl]methanone;methane (PubChem CID 172965775) has the molecular formula C26H39FN6O2 and a molecular weight of 486.64 g/mol. Its IUPAC name is [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-[(E)-N-methoxy-C-pyridin-2-ylcarbonimidoyl]piperidin-1-yl]methanone;methane.

Molecular Properties

Compound Name[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-[(E)-N-methoxy-C-pyridin-2-ylcarbonimidoyl]piperidin-1-yl]methanone;methane
PubChem CID172965775
Molecular FormulaC26H39FN6O2
Molecular Weight486.64 g/mol
Exact Mass486.31
IUPAC Name[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-[(E)-N-methoxy-C-pyridin-2-ylcarbonimidoyl]piperidin-1-yl]methanone;methane
SMILESC.C.CO/N=C(/c1ccccn1)C1CCN(C(=O)C2(F)CCN(Cc3ccnc(N)c3)CC2)CC1
InChIInChI=1S/C24H31FN6O2.2CH4/c1-33-29-22(20-4-2-3-10-27-20)19-6-12-31(13-7-19)23(32)24(25)8-14-30(15-9-24)17-18-5-11-28-21(26)16-18;;/h2-5,10-11,16,19H,6-9,12-15,17H2,1H3,(H2,26,28);2*1H4/b29-22+;;
InChIKeyBYFRBLRAOKSAFJ-OXQCRSEHSA-N
XLogP3.92
TPSA96.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.64
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-[(E)-N-methoxy-C-pyridin-2-ylcarbonimidoyl]piperidin-1-yl]methanone;methane with MolForge

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Related Compounds

[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[(E)-N-ethoxy-C-pyridin-2-ylcarbonimidoyl]piperidin-1-yl]methanone
CID 21306788
[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-(N-propan-2-yloxy-C-pyridin-2-ylcarbonimidoyl)piperidin-1-yl]methanone
CID 59275079
[1-[(1S)-1-(2-amino-4-pyridinyl)ethyl]piperidin-4-yl]-[4-[(Z)-N-methoxy-C-pyridin-2-ylcarbonimidoyl]piperidin-1-yl]methanone;[1-[(1R)-1-(2-amino-4-pyridinyl)ethyl]piperidin-4-yl]-[4-[(E)-N-methoxy-C-pyridin-2-ylcarbonimidoyl]piperidin-1-yl]methanone;[1-[(1S)-1-(2-amino-4-pyridinyl)ethyl]piperidin-4-yl]-[4-[(E)-N-methoxy-C-pyridin-2-ylcarbonimidoyl]piperidin-1-yl]methanone;[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-pyridin-2-ylmethanone;[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-(N-methoxy-C-pyridin-2-ylcarbonimidoyl)piperidin-1-yl]methanone;[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[(Z)-N-methoxy-C-pyridin-2-ylcarbonimidoyl]piperidin-1-yl]methanone;[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[(E)-N-methoxy-C-pyridin-2-ylcarbonimidoyl]piperidin-1-yl]methanone
CID 172957199
[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[(E)-N-propoxy-C-pyridin-2-ylcarbonimidoyl]piperidin-1-yl]methanone
CID 10161945
[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[C-pyridin-2-yl-N-(2,2,2-trifluoroethoxy)carbonimidoyl]piperidin-1-yl]methanone
CID 72642300
[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[(E)-N-methoxy-C-pyrazin-2-ylcarbonimidoyl]piperidin-1-yl]methanone
CID 10296831
[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[3-[(E)-N-methoxy-C-pyridin-2-ylcarbonimidoyl]azetidin-1-yl]methanone;methyl-[3-(pyridine-2-carbonyl)azetidin-1-yl]borinic acid
CID 172944856
[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-piperazin-1-ylmethanone
CID 143930920
[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[N-methoxy-C-(4-methylphenyl)carbonimidoyl]piperidin-1-yl]methanone
CID 145470599
6-[C-[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-N-methoxycarbonimidoyl]-1H-pyridin-2-one
CID 59275109
[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-(5,6-difluoro-3-methyl-2-pyridin-2-yl-2H-benzimidazol-1-yl)piperidin-1-yl]methanone
CID 143495481
[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-(N-methoxy-C-thiophen-3-ylcarbonimidoyl)piperidin-1-yl]methanone
CID 59275029

Frequently Asked Questions

What is the IUPAC name of [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-[(E)-N-methoxy-C-pyridin-2-ylcarbonimidoyl]piperidin-1-yl]methanone;methane?
The IUPAC name of [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-[(E)-N-methoxy-C-pyridin-2-ylcarbonimidoyl]piperidin-1-yl]methanone;methane (CID 172965775) is [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-[(E)-N-methoxy-C-pyridin-2-ylcarbonimidoyl]piperidin-1-yl]methanone;methane.
What is the SMILES notation for [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-[(E)-N-methoxy-C-pyridin-2-ylcarbonimidoyl]piperidin-1-yl]methanone;methane?
The canonical SMILES for [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-[(E)-N-methoxy-C-pyridin-2-ylcarbonimidoyl]piperidin-1-yl]methanone;methane is C.C.CO/N=C(/c1ccccn1)C1CCN(C(=O)C2(F)CCN(Cc3ccnc(N)c3)CC2)CC1.
What is the InChIKey of [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-[(E)-N-methoxy-C-pyridin-2-ylcarbonimidoyl]piperidin-1-yl]methanone;methane?
The InChIKey is BYFRBLRAOKSAFJ-OXQCRSEHSA-N. The full InChI is InChI=1S/C24H31FN6O2.2CH4/c1-33-29-22(20-4-2-3-10-27-20)19-6-12-31(13-7-19)23(32)24(25)8-14-30(15-9-24)17-18-5-11-28-21(26)16-18;;/h2-5,10-11,16,19H,6-9,12-15,17H2,1H3,(H2,26,28);2*1H4/b29-22+;;.
What are the key properties of [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-[(E)-N-methoxy-C-pyridin-2-ylcarbonimidoyl]piperidin-1-yl]methanone;methane?
[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-[(E)-N-methoxy-C-pyridin-2-ylcarbonimidoyl]piperidin-1-yl]methanone;methane has a molecular weight of 486.64 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-[(E)-N-methoxy-C-pyridin-2-ylcarbonimidoyl]piperidin-1-yl]methanone;methane is sourced from PubChem (CID 172965775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).