4-[[(1S,2S)-4,4-difluoro-2-(methylideneamino)cyclopentyl]amino]-N'-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide;ethane

C26H34F2N6O2 — CID 144713020

IUPAC4-[[(1S,2S)-4,4-difluoro-2-(methylideneamino)cyclopentyl]amino]-N'-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide;ethane
SMILESC=N[C@H]1CC(F)(F)C[C@@H]1Nc1cc[nH]c(=O)c1/C(N)=N/c1ccc(C(=O)N2CCCC2)c(C)c1.CC
InChIInChI=1S/C24H28F2N6O2.C2H6/c1-14-11-15(5-6-16(14)23(34)32-9-3-4-10-32)30-21(27)20-17(7-8-29-22(20)33)31-19-13-24(25,26)12-18(19)28-2;1-2/h5-8,11,18-19H,2-4,9-10,12-13H2,1H3,(H2,27,30)(H2,29,31,33);1-2H3/t18-,19-;/m0./s1
InChIKeyRQMBDNHLDSSHSD-HLRBRJAUSA-N
MW500.59 g/mol
LogP4.26
Rot. Bonds6

About 4-[[(1S,2S)-4,4-difluoro-2-(methylideneamino)cyclopentyl]amino]-N'-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide;ethane

4-[[(1S,2S)-4,4-difluoro-2-(methylideneamino)cyclopentyl]amino]-N'-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide;ethane (PubChem CID 144713020) has the molecular formula C26H34F2N6O2 and a molecular weight of 500.59 g/mol. Its IUPAC name is 4-[[(1S,2S)-4,4-difluoro-2-(methylideneamino)cyclopentyl]amino]-N'-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide;ethane.

Molecular Properties

Compound Name4-[[(1S,2S)-4,4-difluoro-2-(methylideneamino)cyclopentyl]amino]-N'-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide;ethane
PubChem CID144713020
Molecular FormulaC26H34F2N6O2
Molecular Weight500.59 g/mol
Exact Mass500.27
IUPAC Name4-[[(1S,2S)-4,4-difluoro-2-(methylideneamino)cyclopentyl]amino]-N'-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide;ethane
SMILESC=N[C@H]1CC(F)(F)C[C@@H]1Nc1cc[nH]c(=O)c1/C(N)=N/c1ccc(C(=O)N2CCCC2)c(C)c1.CC
InChIInChI=1S/C24H28F2N6O2.C2H6/c1-14-11-15(5-6-16(14)23(34)32-9-3-4-10-32)30-21(27)20-17(7-8-29-22(20)33)31-19-13-24(25,26)12-18(19)28-2;1-2/h5-8,11,18-19H,2-4,9-10,12-13H2,1H3,(H2,27,30)(H2,29,31,33);1-2H3/t18-,19-;/m0./s1
InChIKeyRQMBDNHLDSSHSD-HLRBRJAUSA-N
XLogP4.26
TPSA115.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.59
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,2S)-4,4-difluoro-2-(methylideneamino)cyclopentyl]amino]-N'-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide;ethane?
The IUPAC name of 4-[[(1S,2S)-4,4-difluoro-2-(methylideneamino)cyclopentyl]amino]-N'-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide;ethane (CID 144713020) is 4-[[(1S,2S)-4,4-difluoro-2-(methylideneamino)cyclopentyl]amino]-N'-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide;ethane.
What is the SMILES notation for 4-[[(1S,2S)-4,4-difluoro-2-(methylideneamino)cyclopentyl]amino]-N'-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide;ethane?
The canonical SMILES for 4-[[(1S,2S)-4,4-difluoro-2-(methylideneamino)cyclopentyl]amino]-N'-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide;ethane is C=N[C@H]1CC(F)(F)C[C@@H]1Nc1cc[nH]c(=O)c1/C(N)=N/c1ccc(C(=O)N2CCCC2)c(C)c1.CC.
What is the InChIKey of 4-[[(1S,2S)-4,4-difluoro-2-(methylideneamino)cyclopentyl]amino]-N'-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide;ethane?
The InChIKey is RQMBDNHLDSSHSD-HLRBRJAUSA-N. The full InChI is InChI=1S/C24H28F2N6O2.C2H6/c1-14-11-15(5-6-16(14)23(34)32-9-3-4-10-32)30-21(27)20-17(7-8-29-22(20)33)31-19-13-24(25,26)12-18(19)28-2;1-2/h5-8,11,18-19H,2-4,9-10,12-13H2,1H3,(H2,27,30)(H2,29,31,33);1-2H3/t18-,19-;/m0./s1.
What are the key properties of 4-[[(1S,2S)-4,4-difluoro-2-(methylideneamino)cyclopentyl]amino]-N'-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide;ethane?
4-[[(1S,2S)-4,4-difluoro-2-(methylideneamino)cyclopentyl]amino]-N'-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide;ethane has a molecular weight of 500.59 g/mol, XLogP of 4.26, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S,2S)-4,4-difluoro-2-(methylideneamino)cyclopentyl]amino]-N'-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide;ethane is sourced from PubChem (CID 144713020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).