N'-[2-(4,4-difluoro-1-methylcyclohexyl)-1-methylidene-3H-isoindol-5-yl]-4-[(4-ethyl-1-formylpiperidin-4-yl)amino]-2-oxo-1H-pyridine-3-carboximidamide

C30H38F2N6O2 — CID 139304528

IUPACN'-[2-(4,4-difluoro-1-methylcyclohexyl)-1-methylidene-3H-isoindol-5-yl]-4-[(4-ethyl-1-formylpiperidin-4-yl)amino]-2-oxo-1H-pyridine-3-carboximidamide
SMILESC=C1c2ccc(/N=C(\N)c3c(NC4(CC)CCN(C=O)CC4)cc[nH]c3=O)cc2CN1C1(C)CCC(F)(F)CC1
InChIInChI=1S/C30H38F2N6O2/c1-4-29(12-15-37(19-39)16-13-29)36-24-7-14-34-27(40)25(24)26(33)35-22-5-6-23-20(2)38(18-21(23)17-22)28(3)8-10-30(31,32)11-9-28/h5-7,14,17,19H,2,4,8-13,15-16,18H2,1,3H3,(H2,33,35)(H2,34,36,40)
InChIKeyQVJCDOXZOHKMAK-UHFFFAOYSA-N
MW552.67 g/mol
LogP4.98
Rot. Bonds7

About N'-[2-(4,4-difluoro-1-methylcyclohexyl)-1-methylidene-3H-isoindol-5-yl]-4-[(4-ethyl-1-formylpiperidin-4-yl)amino]-2-oxo-1H-pyridine-3-carboximidamide

N'-[2-(4,4-difluoro-1-methylcyclohexyl)-1-methylidene-3H-isoindol-5-yl]-4-[(4-ethyl-1-formylpiperidin-4-yl)amino]-2-oxo-1H-pyridine-3-carboximidamide (PubChem CID 139304528) has the molecular formula C30H38F2N6O2 and a molecular weight of 552.67 g/mol. Its IUPAC name is N'-[2-(4,4-difluoro-1-methylcyclohexyl)-1-methylidene-3H-isoindol-5-yl]-4-[(4-ethyl-1-formylpiperidin-4-yl)amino]-2-oxo-1H-pyridine-3-carboximidamide.

Molecular Properties

Compound NameN'-[2-(4,4-difluoro-1-methylcyclohexyl)-1-methylidene-3H-isoindol-5-yl]-4-[(4-ethyl-1-formylpiperidin-4-yl)amino]-2-oxo-1H-pyridine-3-carboximidamide
PubChem CID139304528
Molecular FormulaC30H38F2N6O2
Molecular Weight552.67 g/mol
Exact Mass552.30
IUPAC NameN'-[2-(4,4-difluoro-1-methylcyclohexyl)-1-methylidene-3H-isoindol-5-yl]-4-[(4-ethyl-1-formylpiperidin-4-yl)amino]-2-oxo-1H-pyridine-3-carboximidamide
SMILESC=C1c2ccc(/N=C(\N)c3c(NC4(CC)CCN(C=O)CC4)cc[nH]c3=O)cc2CN1C1(C)CCC(F)(F)CC1
InChIInChI=1S/C30H38F2N6O2/c1-4-29(12-15-37(19-39)16-13-29)36-24-7-14-34-27(40)25(24)26(33)35-22-5-6-23-20(2)38(18-21(23)17-22)28(3)8-10-30(31,32)11-9-28/h5-7,14,17,19H,2,4,8-13,15-16,18H2,1,3H3,(H2,33,35)(H2,34,36,40)
InChIKeyQVJCDOXZOHKMAK-UHFFFAOYSA-N
XLogP4.98
TPSA106.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.67
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 N'-[2-(4,4-difluoro-1-methylcyclohexyl)-1-methylidene-3H-isoindol-5-yl]-4-[(4-ethyl-1-formylpiperidin-4-yl)amino]-2-oxo-1H-pyridine-3-carboximidamide?
The IUPAC name of N'-[2-(4,4-difluoro-1-methylcyclohexyl)-1-methylidene-3H-isoindol-5-yl]-4-[(4-ethyl-1-formylpiperidin-4-yl)amino]-2-oxo-1H-pyridine-3-carboximidamide (CID 139304528) is N'-[2-(4,4-difluoro-1-methylcyclohexyl)-1-methylidene-3H-isoindol-5-yl]-4-[(4-ethyl-1-formylpiperidin-4-yl)amino]-2-oxo-1H-pyridine-3-carboximidamide.
What is the SMILES notation for N'-[2-(4,4-difluoro-1-methylcyclohexyl)-1-methylidene-3H-isoindol-5-yl]-4-[(4-ethyl-1-formylpiperidin-4-yl)amino]-2-oxo-1H-pyridine-3-carboximidamide?
The canonical SMILES for N'-[2-(4,4-difluoro-1-methylcyclohexyl)-1-methylidene-3H-isoindol-5-yl]-4-[(4-ethyl-1-formylpiperidin-4-yl)amino]-2-oxo-1H-pyridine-3-carboximidamide is C=C1c2ccc(/N=C(\N)c3c(NC4(CC)CCN(C=O)CC4)cc[nH]c3=O)cc2CN1C1(C)CCC(F)(F)CC1.
What is the InChIKey of N'-[2-(4,4-difluoro-1-methylcyclohexyl)-1-methylidene-3H-isoindol-5-yl]-4-[(4-ethyl-1-formylpiperidin-4-yl)amino]-2-oxo-1H-pyridine-3-carboximidamide?
The InChIKey is QVJCDOXZOHKMAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38F2N6O2/c1-4-29(12-15-37(19-39)16-13-29)36-24-7-14-34-27(40)25(24)26(33)35-22-5-6-23-20(2)38(18-21(23)17-22)28(3)8-10-30(31,32)11-9-28/h5-7,14,17,19H,2,4,8-13,15-16,18H2,1,3H3,(H2,33,35)(H2,34,36,40).
What are the key properties of N'-[2-(4,4-difluoro-1-methylcyclohexyl)-1-methylidene-3H-isoindol-5-yl]-4-[(4-ethyl-1-formylpiperidin-4-yl)amino]-2-oxo-1H-pyridine-3-carboximidamide?
N'-[2-(4,4-difluoro-1-methylcyclohexyl)-1-methylidene-3H-isoindol-5-yl]-4-[(4-ethyl-1-formylpiperidin-4-yl)amino]-2-oxo-1H-pyridine-3-carboximidamide has a molecular weight of 552.67 g/mol, XLogP of 4.98, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(4,4-difluoro-1-methylcyclohexyl)-1-methylidene-3H-isoindol-5-yl]-4-[(4-ethyl-1-formylpiperidin-4-yl)amino]-2-oxo-1H-pyridine-3-carboximidamide is sourced from PubChem (CID 139304528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).