5-[6-[[6-[(E)-C-(3,4-difluorophenyl)-N-ethoxycarbonimidoyl]-3-pyridinyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]pyridine-3-carboxamide

C26H26F2N6O2 — CID 87251737

IUPAC5-[6-[[6-[(E)-C-(3,4-difluorophenyl)-N-ethoxycarbonimidoyl]-3-pyridinyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]pyridine-3-carboxamide
SMILESCCO/N=C(\c1ccc(F)c(F)c1)c1ccc(CN2CC3(C2)CN(c2cncc(C(N)=O)c2)C3)cn1
InChIInChI=1S/C26H26F2N6O2/c1-2-36-32-24(18-4-5-21(27)22(28)8-18)23-6-3-17(9-31-23)12-33-13-26(14-33)15-34(16-26)20-7-19(25(29)35)10-30-11-20/h3-11H,2,12-16H2,1H3,(H2,29,35)/b32-24+
InChIKeyXIAMWKAZZANZPR-FEZSWGLMSA-N
MW492.53 g/mol
LogP2.96
Rot. Bonds8

About 5-[6-[[6-[(E)-C-(3,4-difluorophenyl)-N-ethoxycarbonimidoyl]-3-pyridinyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]pyridine-3-carboxamide

5-[6-[[6-[(E)-C-(3,4-difluorophenyl)-N-ethoxycarbonimidoyl]-3-pyridinyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]pyridine-3-carboxamide (PubChem CID 87251737) has the molecular formula C26H26F2N6O2 and a molecular weight of 492.53 g/mol. Its IUPAC name is 5-[6-[[6-[(E)-C-(3,4-difluorophenyl)-N-ethoxycarbonimidoyl]-3-pyridinyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[6-[[6-[(E)-C-(3,4-difluorophenyl)-N-ethoxycarbonimidoyl]-3-pyridinyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]pyridine-3-carboxamide
PubChem CID87251737
Molecular FormulaC26H26F2N6O2
Molecular Weight492.53 g/mol
Exact Mass492.21
IUPAC Name5-[6-[[6-[(E)-C-(3,4-difluorophenyl)-N-ethoxycarbonimidoyl]-3-pyridinyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]pyridine-3-carboxamide
SMILESCCO/N=C(\c1ccc(F)c(F)c1)c1ccc(CN2CC3(C2)CN(c2cncc(C(N)=O)c2)C3)cn1
InChIInChI=1S/C26H26F2N6O2/c1-2-36-32-24(18-4-5-21(27)22(28)8-18)23-6-3-17(9-31-23)12-33-13-26(14-33)15-34(16-26)20-7-19(25(29)35)10-30-11-20/h3-11H,2,12-16H2,1H3,(H2,29,35)/b32-24+
InChIKeyXIAMWKAZZANZPR-FEZSWGLMSA-N
XLogP2.96
TPSA96.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.53
LogP ≤ 52.96
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[[6-[(E)-C-(3,4-difluorophenyl)-N-ethoxycarbonimidoyl]-3-pyridinyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]pyridine-3-carboxamide?
The IUPAC name of 5-[6-[[6-[(E)-C-(3,4-difluorophenyl)-N-ethoxycarbonimidoyl]-3-pyridinyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]pyridine-3-carboxamide (CID 87251737) is 5-[6-[[6-[(E)-C-(3,4-difluorophenyl)-N-ethoxycarbonimidoyl]-3-pyridinyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]pyridine-3-carboxamide.
What is the SMILES notation for 5-[6-[[6-[(E)-C-(3,4-difluorophenyl)-N-ethoxycarbonimidoyl]-3-pyridinyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]pyridine-3-carboxamide?
The canonical SMILES for 5-[6-[[6-[(E)-C-(3,4-difluorophenyl)-N-ethoxycarbonimidoyl]-3-pyridinyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]pyridine-3-carboxamide is CCO/N=C(\c1ccc(F)c(F)c1)c1ccc(CN2CC3(C2)CN(c2cncc(C(N)=O)c2)C3)cn1.
What is the InChIKey of 5-[6-[[6-[(E)-C-(3,4-difluorophenyl)-N-ethoxycarbonimidoyl]-3-pyridinyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]pyridine-3-carboxamide?
The InChIKey is XIAMWKAZZANZPR-FEZSWGLMSA-N. The full InChI is InChI=1S/C26H26F2N6O2/c1-2-36-32-24(18-4-5-21(27)22(28)8-18)23-6-3-17(9-31-23)12-33-13-26(14-33)15-34(16-26)20-7-19(25(29)35)10-30-11-20/h3-11H,2,12-16H2,1H3,(H2,29,35)/b32-24+.
What are the key properties of 5-[6-[[6-[(E)-C-(3,4-difluorophenyl)-N-ethoxycarbonimidoyl]-3-pyridinyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]pyridine-3-carboxamide?
5-[6-[[6-[(E)-C-(3,4-difluorophenyl)-N-ethoxycarbonimidoyl]-3-pyridinyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]pyridine-3-carboxamide has a molecular weight of 492.53 g/mol, XLogP of 2.96, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[[6-[(E)-C-(3,4-difluorophenyl)-N-ethoxycarbonimidoyl]-3-pyridinyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 87251737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).