N-[1-amino-2-[2-[2-[4-(2-cyanopropan-2-yl)-3-fluorophenyl]ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]ethylidene]-6-methylpyridine-2-carboximidamide

C31H36FN5O3 — CID 143183215

IUPACN-[1-amino-2-[2-[2-[4-(2-cyanopropan-2-yl)-3-fluorophenyl]ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]ethylidene]-6-methylpyridine-2-carboximidamide
SMILES[H]/N=C(/N=C(\N)CC1=C(O)CC(CCc2ccc(C(C)(C)C#N)c(F)c2)(C2CCCC2)OC1=O)c1cccc(C)n1
InChIInChI=1S/C31H36FN5O3/c1-19-7-6-10-25(36-19)28(35)37-27(34)16-22-26(38)17-31(40-29(22)39,21-8-4-5-9-21)14-13-20-11-12-23(24(32)15-20)30(2,3)18-33/h6-7,10-12,15,21,38H,4-5,8-9,13-14,16-17H2,1-3H3,(H3,34,35,37)
InChIKeySMKTYRZDASPZRJ-UHFFFAOYSA-N
MW545.66 g/mol
LogP5.72
Rot. Bonds8

About N-[1-amino-2-[2-[2-[4-(2-cyanopropan-2-yl)-3-fluorophenyl]ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]ethylidene]-6-methylpyridine-2-carboximidamide

N-[1-amino-2-[2-[2-[4-(2-cyanopropan-2-yl)-3-fluorophenyl]ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]ethylidene]-6-methylpyridine-2-carboximidamide (PubChem CID 143183215) has the molecular formula C31H36FN5O3 and a molecular weight of 545.66 g/mol. Its IUPAC name is N-[1-amino-2-[2-[2-[4-(2-cyanopropan-2-yl)-3-fluorophenyl]ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]ethylidene]-6-methylpyridine-2-carboximidamide.

Molecular Properties

Compound NameN-[1-amino-2-[2-[2-[4-(2-cyanopropan-2-yl)-3-fluorophenyl]ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]ethylidene]-6-methylpyridine-2-carboximidamide
PubChem CID143183215
Molecular FormulaC31H36FN5O3
Molecular Weight545.66 g/mol
Exact Mass545.28
IUPAC NameN-[1-amino-2-[2-[2-[4-(2-cyanopropan-2-yl)-3-fluorophenyl]ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]ethylidene]-6-methylpyridine-2-carboximidamide
SMILES[H]/N=C(/N=C(\N)CC1=C(O)CC(CCc2ccc(C(C)(C)C#N)c(F)c2)(C2CCCC2)OC1=O)c1cccc(C)n1
InChIInChI=1S/C31H36FN5O3/c1-19-7-6-10-25(36-19)28(35)37-27(34)16-22-26(38)17-31(40-29(22)39,21-8-4-5-9-21)14-13-20-11-12-23(24(32)15-20)30(2,3)18-33/h6-7,10-12,15,21,38H,4-5,8-9,13-14,16-17H2,1-3H3,(H3,34,35,37)
InChIKeySMKTYRZDASPZRJ-UHFFFAOYSA-N
XLogP5.72
TPSA145.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.66
LogP ≤ 55.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 N-[1-amino-2-[2-[2-[4-(2-cyanopropan-2-yl)-3-fluorophenyl]ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]ethylidene]-6-methylpyridine-2-carboximidamide?
The IUPAC name of N-[1-amino-2-[2-[2-[4-(2-cyanopropan-2-yl)-3-fluorophenyl]ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]ethylidene]-6-methylpyridine-2-carboximidamide (CID 143183215) is N-[1-amino-2-[2-[2-[4-(2-cyanopropan-2-yl)-3-fluorophenyl]ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]ethylidene]-6-methylpyridine-2-carboximidamide.
What is the SMILES notation for N-[1-amino-2-[2-[2-[4-(2-cyanopropan-2-yl)-3-fluorophenyl]ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]ethylidene]-6-methylpyridine-2-carboximidamide?
The canonical SMILES for N-[1-amino-2-[2-[2-[4-(2-cyanopropan-2-yl)-3-fluorophenyl]ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]ethylidene]-6-methylpyridine-2-carboximidamide is [H]/N=C(/N=C(\N)CC1=C(O)CC(CCc2ccc(C(C)(C)C#N)c(F)c2)(C2CCCC2)OC1=O)c1cccc(C)n1.
What is the InChIKey of N-[1-amino-2-[2-[2-[4-(2-cyanopropan-2-yl)-3-fluorophenyl]ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]ethylidene]-6-methylpyridine-2-carboximidamide?
The InChIKey is SMKTYRZDASPZRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36FN5O3/c1-19-7-6-10-25(36-19)28(35)37-27(34)16-22-26(38)17-31(40-29(22)39,21-8-4-5-9-21)14-13-20-11-12-23(24(32)15-20)30(2,3)18-33/h6-7,10-12,15,21,38H,4-5,8-9,13-14,16-17H2,1-3H3,(H3,34,35,37).
What are the key properties of N-[1-amino-2-[2-[2-[4-(2-cyanopropan-2-yl)-3-fluorophenyl]ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]ethylidene]-6-methylpyridine-2-carboximidamide?
N-[1-amino-2-[2-[2-[4-(2-cyanopropan-2-yl)-3-fluorophenyl]ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]ethylidene]-6-methylpyridine-2-carboximidamide has a molecular weight of 545.66 g/mol, XLogP of 5.72, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-amino-2-[2-[2-[4-(2-cyanopropan-2-yl)-3-fluorophenyl]ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]ethylidene]-6-methylpyridine-2-carboximidamide is sourced from PubChem (CID 143183215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).