N-ethylidene-1-[(1R,3S)-3-(5-fluoro-1,3-dioxoisoindol-2-yl)cyclohexyl]-2-(2-fluorophenyl)-N'-methylimidazo[4,5-c]pyridine-6-carboximidamide;molecular hydrogen

C30H28F2N6O2 — CID 172601663

IUPACN-ethylidene-1-[(1R,3S)-3-(5-fluoro-1,3-dioxoisoindol-2-yl)cyclohexyl]-2-(2-fluorophenyl)-N'-methylimidazo[4,5-c]pyridine-6-carboximidamide;molecular hydrogen
SMILESC/C=N/C(=N\C)c1cc2c(cn1)nc(-c1ccccc1F)n2[C@@H]1CCC[C@H](N2C(=O)c3ccc(F)cc3C2=O)C1.[H][H]
InChIInChI=1S/C30H26F2N6O2.H2/c1-3-34-27(33-2)24-15-26-25(16-35-24)36-28(21-9-4-5-10-23(21)32)37(26)18-7-6-8-19(14-18)38-29(39)20-12-11-17(31)13-22(20)30(38)40;/h3-5,9-13,15-16,18-19H,6-8,14H2,1-2H3;1H/b33-27-,34-3+;/t18-,19+;/m1./s1
InChIKeyVVUPHDCSKSZVJX-WPZBLWHVSA-N
MW542.59 g/mol
LogP5.87
Rot. Bonds4

About N-ethylidene-1-[(1R,3S)-3-(5-fluoro-1,3-dioxoisoindol-2-yl)cyclohexyl]-2-(2-fluorophenyl)-N'-methylimidazo[4,5-c]pyridine-6-carboximidamide;molecular hydrogen

N-ethylidene-1-[(1R,3S)-3-(5-fluoro-1,3-dioxoisoindol-2-yl)cyclohexyl]-2-(2-fluorophenyl)-N'-methylimidazo[4,5-c]pyridine-6-carboximidamide;molecular hydrogen (PubChem CID 172601663) has the molecular formula C30H28F2N6O2 and a molecular weight of 542.59 g/mol. Its IUPAC name is N-ethylidene-1-[(1R,3S)-3-(5-fluoro-1,3-dioxoisoindol-2-yl)cyclohexyl]-2-(2-fluorophenyl)-N'-methylimidazo[4,5-c]pyridine-6-carboximidamide;molecular hydrogen.

Molecular Properties

Compound NameN-ethylidene-1-[(1R,3S)-3-(5-fluoro-1,3-dioxoisoindol-2-yl)cyclohexyl]-2-(2-fluorophenyl)-N'-methylimidazo[4,5-c]pyridine-6-carboximidamide;molecular hydrogen
PubChem CID172601663
Molecular FormulaC30H28F2N6O2
Molecular Weight542.59 g/mol
Exact Mass542.22
IUPAC NameN-ethylidene-1-[(1R,3S)-3-(5-fluoro-1,3-dioxoisoindol-2-yl)cyclohexyl]-2-(2-fluorophenyl)-N'-methylimidazo[4,5-c]pyridine-6-carboximidamide;molecular hydrogen
SMILESC/C=N/C(=N\C)c1cc2c(cn1)nc(-c1ccccc1F)n2[C@@H]1CCC[C@H](N2C(=O)c3ccc(F)cc3C2=O)C1.[H][H]
InChIInChI=1S/C30H26F2N6O2.H2/c1-3-34-27(33-2)24-15-26-25(16-35-24)36-28(21-9-4-5-10-23(21)32)37(26)18-7-6-8-19(14-18)38-29(39)20-12-11-17(31)13-22(20)30(38)40;/h3-5,9-13,15-16,18-19H,6-8,14H2,1-2H3;1H/b33-27-,34-3+;/t18-,19+;/m1./s1
InChIKeyVVUPHDCSKSZVJX-WPZBLWHVSA-N
XLogP5.87
TPSA92.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.59
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-ethylidene-1-[(1R,3S)-3-(5-fluoro-1,3-dioxoisoindol-2-yl)cyclohexyl]-2-(2-fluorophenyl)-N'-methylimidazo[4,5-c]pyridine-6-carboximidamide;molecular hydrogen?
The IUPAC name of N-ethylidene-1-[(1R,3S)-3-(5-fluoro-1,3-dioxoisoindol-2-yl)cyclohexyl]-2-(2-fluorophenyl)-N'-methylimidazo[4,5-c]pyridine-6-carboximidamide;molecular hydrogen (CID 172601663) is N-ethylidene-1-[(1R,3S)-3-(5-fluoro-1,3-dioxoisoindol-2-yl)cyclohexyl]-2-(2-fluorophenyl)-N'-methylimidazo[4,5-c]pyridine-6-carboximidamide;molecular hydrogen.
What is the SMILES notation for N-ethylidene-1-[(1R,3S)-3-(5-fluoro-1,3-dioxoisoindol-2-yl)cyclohexyl]-2-(2-fluorophenyl)-N'-methylimidazo[4,5-c]pyridine-6-carboximidamide;molecular hydrogen?
The canonical SMILES for N-ethylidene-1-[(1R,3S)-3-(5-fluoro-1,3-dioxoisoindol-2-yl)cyclohexyl]-2-(2-fluorophenyl)-N'-methylimidazo[4,5-c]pyridine-6-carboximidamide;molecular hydrogen is C/C=N/C(=N\C)c1cc2c(cn1)nc(-c1ccccc1F)n2[C@@H]1CCC[C@H](N2C(=O)c3ccc(F)cc3C2=O)C1.[H][H].
What is the InChIKey of N-ethylidene-1-[(1R,3S)-3-(5-fluoro-1,3-dioxoisoindol-2-yl)cyclohexyl]-2-(2-fluorophenyl)-N'-methylimidazo[4,5-c]pyridine-6-carboximidamide;molecular hydrogen?
The InChIKey is VVUPHDCSKSZVJX-WPZBLWHVSA-N. The full InChI is InChI=1S/C30H26F2N6O2.H2/c1-3-34-27(33-2)24-15-26-25(16-35-24)36-28(21-9-4-5-10-23(21)32)37(26)18-7-6-8-19(14-18)38-29(39)20-12-11-17(31)13-22(20)30(38)40;/h3-5,9-13,15-16,18-19H,6-8,14H2,1-2H3;1H/b33-27-,34-3+;/t18-,19+;/m1./s1.
What are the key properties of N-ethylidene-1-[(1R,3S)-3-(5-fluoro-1,3-dioxoisoindol-2-yl)cyclohexyl]-2-(2-fluorophenyl)-N'-methylimidazo[4,5-c]pyridine-6-carboximidamide;molecular hydrogen?
N-ethylidene-1-[(1R,3S)-3-(5-fluoro-1,3-dioxoisoindol-2-yl)cyclohexyl]-2-(2-fluorophenyl)-N'-methylimidazo[4,5-c]pyridine-6-carboximidamide;molecular hydrogen has a molecular weight of 542.59 g/mol, XLogP of 5.87, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethylidene-1-[(1R,3S)-3-(5-fluoro-1,3-dioxoisoindol-2-yl)cyclohexyl]-2-(2-fluorophenyl)-N'-methylimidazo[4,5-c]pyridine-6-carboximidamide;molecular hydrogen is sourced from PubChem (CID 172601663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).