7-[[(cyanoamino)-[(2-fluoro-4-pyridinyl)amino]methylidene]amino]-N-cyclohexyl-N-(2-morpholin-4-ylethoxy)heptanamide

C26H40FN7O3 — CID 143831638

IUPAC7-[[(cyanoamino)-[(2-fluoro-4-pyridinyl)amino]methylidene]amino]-N-cyclohexyl-N-(2-morpholin-4-ylethoxy)heptanamide
SMILESN#CN/C(=N\CCCCCCC(=O)N(OCCN1CCOCC1)C1CCCCC1)Nc1ccnc(F)c1
InChIInChI=1S/C26H40FN7O3/c27-24-20-22(11-13-29-24)32-26(31-21-28)30-12-7-2-1-6-10-25(35)34(23-8-4-3-5-9-23)37-19-16-33-14-17-36-18-15-33/h11,13,20,23H,1-10,12,14-19H2,(H2,29,30,31,32)
InChIKeyCKCHZELPMWEDMY-UHFFFAOYSA-N
MW517.65 g/mol
LogP3.43
Rot. Bonds13

About 7-[[(cyanoamino)-[(2-fluoro-4-pyridinyl)amino]methylidene]amino]-N-cyclohexyl-N-(2-morpholin-4-ylethoxy)heptanamide

7-[[(cyanoamino)-[(2-fluoro-4-pyridinyl)amino]methylidene]amino]-N-cyclohexyl-N-(2-morpholin-4-ylethoxy)heptanamide (PubChem CID 143831638) has the molecular formula C26H40FN7O3 and a molecular weight of 517.65 g/mol. Its IUPAC name is 7-[[(cyanoamino)-[(2-fluoro-4-pyridinyl)amino]methylidene]amino]-N-cyclohexyl-N-(2-morpholin-4-ylethoxy)heptanamide.

Molecular Properties

Compound Name7-[[(cyanoamino)-[(2-fluoro-4-pyridinyl)amino]methylidene]amino]-N-cyclohexyl-N-(2-morpholin-4-ylethoxy)heptanamide
PubChem CID143831638
Molecular FormulaC26H40FN7O3
Molecular Weight517.65 g/mol
Exact Mass517.32
IUPAC Name7-[[(cyanoamino)-[(2-fluoro-4-pyridinyl)amino]methylidene]amino]-N-cyclohexyl-N-(2-morpholin-4-ylethoxy)heptanamide
SMILESN#CN/C(=N\CCCCCCC(=O)N(OCCN1CCOCC1)C1CCCCC1)Nc1ccnc(F)c1
InChIInChI=1S/C26H40FN7O3/c27-24-20-22(11-13-29-24)32-26(31-21-28)30-12-7-2-1-6-10-25(35)34(23-8-4-3-5-9-23)37-19-16-33-14-17-36-18-15-33/h11,13,20,23H,1-10,12,14-19H2,(H2,29,30,31,32)
InChIKeyCKCHZELPMWEDMY-UHFFFAOYSA-N
XLogP3.43
TPSA115.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.65
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[[(cyanoamino)-[(2-fluoro-4-pyridinyl)amino]methylidene]amino]-N-cyclohexyl-N-(2-morpholin-4-ylethoxy)heptanamide?
The IUPAC name of 7-[[(cyanoamino)-[(2-fluoro-4-pyridinyl)amino]methylidene]amino]-N-cyclohexyl-N-(2-morpholin-4-ylethoxy)heptanamide (CID 143831638) is 7-[[(cyanoamino)-[(2-fluoro-4-pyridinyl)amino]methylidene]amino]-N-cyclohexyl-N-(2-morpholin-4-ylethoxy)heptanamide.
What is the SMILES notation for 7-[[(cyanoamino)-[(2-fluoro-4-pyridinyl)amino]methylidene]amino]-N-cyclohexyl-N-(2-morpholin-4-ylethoxy)heptanamide?
The canonical SMILES for 7-[[(cyanoamino)-[(2-fluoro-4-pyridinyl)amino]methylidene]amino]-N-cyclohexyl-N-(2-morpholin-4-ylethoxy)heptanamide is N#CN/C(=N\CCCCCCC(=O)N(OCCN1CCOCC1)C1CCCCC1)Nc1ccnc(F)c1.
What is the InChIKey of 7-[[(cyanoamino)-[(2-fluoro-4-pyridinyl)amino]methylidene]amino]-N-cyclohexyl-N-(2-morpholin-4-ylethoxy)heptanamide?
The InChIKey is CKCHZELPMWEDMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40FN7O3/c27-24-20-22(11-13-29-24)32-26(31-21-28)30-12-7-2-1-6-10-25(35)34(23-8-4-3-5-9-23)37-19-16-33-14-17-36-18-15-33/h11,13,20,23H,1-10,12,14-19H2,(H2,29,30,31,32).
What are the key properties of 7-[[(cyanoamino)-[(2-fluoro-4-pyridinyl)amino]methylidene]amino]-N-cyclohexyl-N-(2-morpholin-4-ylethoxy)heptanamide?
7-[[(cyanoamino)-[(2-fluoro-4-pyridinyl)amino]methylidene]amino]-N-cyclohexyl-N-(2-morpholin-4-ylethoxy)heptanamide has a molecular weight of 517.65 g/mol, XLogP of 3.43, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(cyanoamino)-[(2-fluoro-4-pyridinyl)amino]methylidene]amino]-N-cyclohexyl-N-(2-morpholin-4-ylethoxy)heptanamide is sourced from PubChem (CID 143831638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).