N-[(4Z,5E)-5-(aminomethylidene)-4-[3-methyl-2-(3-methylimidazol-4-yl)but-2-enylidene]-2-pyridinyl]-4,4-difluorocyclohexane-1-carboxamide

C22H27F2N5O — CID 142584699

IUPACN-[(4Z,5E)-5-(aminomethylidene)-4-[3-methyl-2-(3-methylimidazol-4-yl)but-2-enylidene]-2-pyridinyl]-4,4-difluorocyclohexane-1-carboxamide
SMILESCC(C)=C(/C=c1/cc(NC(=O)C2CCC(F)(F)CC2)nc/c1=C/N)c1cncn1C
InChIInChI=1S/C22H27F2N5O/c1-14(2)18(19-12-26-13-29(19)3)8-16-9-20(27-11-17(16)10-25)28-21(30)15-4-6-22(23,24)7-5-15/h8-13,15H,4-7,25H2,1-3H3,(H,28,30)/b16-8-,17-10-
InChIKeyXDPLWEDRTAOSFF-KPJFGDCZSA-N
MW415.49 g/mol
LogP2.55
Rot. Bonds4

About N-[(4Z,5E)-5-(aminomethylidene)-4-[3-methyl-2-(3-methylimidazol-4-yl)but-2-enylidene]-2-pyridinyl]-4,4-difluorocyclohexane-1-carboxamide

N-[(4Z,5E)-5-(aminomethylidene)-4-[3-methyl-2-(3-methylimidazol-4-yl)but-2-enylidene]-2-pyridinyl]-4,4-difluorocyclohexane-1-carboxamide (PubChem CID 142584699) has the molecular formula C22H27F2N5O and a molecular weight of 415.49 g/mol. Its IUPAC name is N-[(4Z,5E)-5-(aminomethylidene)-4-[3-methyl-2-(3-methylimidazol-4-yl)but-2-enylidene]-2-pyridinyl]-4,4-difluorocyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(4Z,5E)-5-(aminomethylidene)-4-[3-methyl-2-(3-methylimidazol-4-yl)but-2-enylidene]-2-pyridinyl]-4,4-difluorocyclohexane-1-carboxamide
PubChem CID142584699
Molecular FormulaC22H27F2N5O
Molecular Weight415.49 g/mol
Exact Mass415.22
IUPAC NameN-[(4Z,5E)-5-(aminomethylidene)-4-[3-methyl-2-(3-methylimidazol-4-yl)but-2-enylidene]-2-pyridinyl]-4,4-difluorocyclohexane-1-carboxamide
SMILESCC(C)=C(/C=c1/cc(NC(=O)C2CCC(F)(F)CC2)nc/c1=C/N)c1cncn1C
InChIInChI=1S/C22H27F2N5O/c1-14(2)18(19-12-26-13-29(19)3)8-16-9-20(27-11-17(16)10-25)28-21(30)15-4-6-22(23,24)7-5-15/h8-13,15H,4-7,25H2,1-3H3,(H,28,30)/b16-8-,17-10-
InChIKeyXDPLWEDRTAOSFF-KPJFGDCZSA-N
XLogP2.55
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(4Z,5E)-5-(aminomethylidene)-4-[3-methyl-2-(3-methylimidazol-4-yl)but-2-enylidene]-2-pyridinyl]-4,4-difluorocyclohexane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(4Z,5E)-5-(aminomethylidene)-4-[3-methyl-2-(3-methylimidazol-4-yl)but-2-enylidene]-2-pyridinyl]-4,4-difluorocyclohexane-1-carboxamide?
The IUPAC name of N-[(4Z,5E)-5-(aminomethylidene)-4-[3-methyl-2-(3-methylimidazol-4-yl)but-2-enylidene]-2-pyridinyl]-4,4-difluorocyclohexane-1-carboxamide (CID 142584699) is N-[(4Z,5E)-5-(aminomethylidene)-4-[3-methyl-2-(3-methylimidazol-4-yl)but-2-enylidene]-2-pyridinyl]-4,4-difluorocyclohexane-1-carboxamide.
What is the SMILES notation for N-[(4Z,5E)-5-(aminomethylidene)-4-[3-methyl-2-(3-methylimidazol-4-yl)but-2-enylidene]-2-pyridinyl]-4,4-difluorocyclohexane-1-carboxamide?
The canonical SMILES for N-[(4Z,5E)-5-(aminomethylidene)-4-[3-methyl-2-(3-methylimidazol-4-yl)but-2-enylidene]-2-pyridinyl]-4,4-difluorocyclohexane-1-carboxamide is CC(C)=C(/C=c1/cc(NC(=O)C2CCC(F)(F)CC2)nc/c1=C/N)c1cncn1C.
What is the InChIKey of N-[(4Z,5E)-5-(aminomethylidene)-4-[3-methyl-2-(3-methylimidazol-4-yl)but-2-enylidene]-2-pyridinyl]-4,4-difluorocyclohexane-1-carboxamide?
The InChIKey is XDPLWEDRTAOSFF-KPJFGDCZSA-N. The full InChI is InChI=1S/C22H27F2N5O/c1-14(2)18(19-12-26-13-29(19)3)8-16-9-20(27-11-17(16)10-25)28-21(30)15-4-6-22(23,24)7-5-15/h8-13,15H,4-7,25H2,1-3H3,(H,28,30)/b16-8-,17-10-.
What are the key properties of N-[(4Z,5E)-5-(aminomethylidene)-4-[3-methyl-2-(3-methylimidazol-4-yl)but-2-enylidene]-2-pyridinyl]-4,4-difluorocyclohexane-1-carboxamide?
N-[(4Z,5E)-5-(aminomethylidene)-4-[3-methyl-2-(3-methylimidazol-4-yl)but-2-enylidene]-2-pyridinyl]-4,4-difluorocyclohexane-1-carboxamide has a molecular weight of 415.49 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4Z,5E)-5-(aminomethylidene)-4-[3-methyl-2-(3-methylimidazol-4-yl)but-2-enylidene]-2-pyridinyl]-4,4-difluorocyclohexane-1-carboxamide is sourced from PubChem (CID 142584699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).