N-[1-[(Z)-[(cyanoamino)-[(2-methyl-3-pyridinyl)amino]methylidene]amino]-2,2-dimethylpropyl]-2-(4-fluorophenyl)acetamide

C21H25FN6O — CID 11269479

IUPACN-[1-[(Z)-[(cyanoamino)-[(2-methyl-3-pyridinyl)amino]methylidene]amino]-2,2-dimethylpropyl]-2-(4-fluorophenyl)acetamide
SMILESCc1ncccc1N/C(=N/C(NC(=O)Cc1ccc(F)cc1)C(C)(C)C)NC#N
InChIInChI=1S/C21H25FN6O/c1-14-17(6-5-11-24-14)26-20(25-13-23)28-19(21(2,3)4)27-18(29)12-15-7-9-16(22)10-8-15/h5-11,19H,12H2,1-4H3,(H,27,29)(H2,25,26,28)
InChIKeySTCHVWBFGFCQKG-UHFFFAOYSA-N
MW396.47 g/mol
LogP3.10
Rot. Bonds5

About N-[1-[(Z)-[(cyanoamino)-[(2-methyl-3-pyridinyl)amino]methylidene]amino]-2,2-dimethylpropyl]-2-(4-fluorophenyl)acetamide

N-[1-[(Z)-[(cyanoamino)-[(2-methyl-3-pyridinyl)amino]methylidene]amino]-2,2-dimethylpropyl]-2-(4-fluorophenyl)acetamide (PubChem CID 11269479) has the molecular formula C21H25FN6O and a molecular weight of 396.47 g/mol. Its IUPAC name is N-[1-[(Z)-[(cyanoamino)-[(2-methyl-3-pyridinyl)amino]methylidene]amino]-2,2-dimethylpropyl]-2-(4-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-[1-[(Z)-[(cyanoamino)-[(2-methyl-3-pyridinyl)amino]methylidene]amino]-2,2-dimethylpropyl]-2-(4-fluorophenyl)acetamide
PubChem CID11269479
Molecular FormulaC21H25FN6O
Molecular Weight396.47 g/mol
Exact Mass396.21
IUPAC NameN-[1-[(Z)-[(cyanoamino)-[(2-methyl-3-pyridinyl)amino]methylidene]amino]-2,2-dimethylpropyl]-2-(4-fluorophenyl)acetamide
SMILESCc1ncccc1N/C(=N/C(NC(=O)Cc1ccc(F)cc1)C(C)(C)C)NC#N
InChIInChI=1S/C21H25FN6O/c1-14-17(6-5-11-24-14)26-20(25-13-23)28-19(21(2,3)4)27-18(29)12-15-7-9-16(22)10-8-15/h5-11,19H,12H2,1-4H3,(H,27,29)(H2,25,26,28)
InChIKeySTCHVWBFGFCQKG-UHFFFAOYSA-N
XLogP3.10
TPSA102.20 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', '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-[1-[(Z)-[(cyanoamino)-[(2-methyl-3-pyridinyl)amino]methylidene]amino]-2,2-dimethylpropyl]-2-(4-fluorophenyl)acetamide?
The IUPAC name of N-[1-[(Z)-[(cyanoamino)-[(2-methyl-3-pyridinyl)amino]methylidene]amino]-2,2-dimethylpropyl]-2-(4-fluorophenyl)acetamide (CID 11269479) is N-[1-[(Z)-[(cyanoamino)-[(2-methyl-3-pyridinyl)amino]methylidene]amino]-2,2-dimethylpropyl]-2-(4-fluorophenyl)acetamide.
What is the SMILES notation for N-[1-[(Z)-[(cyanoamino)-[(2-methyl-3-pyridinyl)amino]methylidene]amino]-2,2-dimethylpropyl]-2-(4-fluorophenyl)acetamide?
The canonical SMILES for N-[1-[(Z)-[(cyanoamino)-[(2-methyl-3-pyridinyl)amino]methylidene]amino]-2,2-dimethylpropyl]-2-(4-fluorophenyl)acetamide is Cc1ncccc1N/C(=N/C(NC(=O)Cc1ccc(F)cc1)C(C)(C)C)NC#N.
What is the InChIKey of N-[1-[(Z)-[(cyanoamino)-[(2-methyl-3-pyridinyl)amino]methylidene]amino]-2,2-dimethylpropyl]-2-(4-fluorophenyl)acetamide?
The InChIKey is STCHVWBFGFCQKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN6O/c1-14-17(6-5-11-24-14)26-20(25-13-23)28-19(21(2,3)4)27-18(29)12-15-7-9-16(22)10-8-15/h5-11,19H,12H2,1-4H3,(H,27,29)(H2,25,26,28).
What are the key properties of N-[1-[(Z)-[(cyanoamino)-[(2-methyl-3-pyridinyl)amino]methylidene]amino]-2,2-dimethylpropyl]-2-(4-fluorophenyl)acetamide?
N-[1-[(Z)-[(cyanoamino)-[(2-methyl-3-pyridinyl)amino]methylidene]amino]-2,2-dimethylpropyl]-2-(4-fluorophenyl)acetamide has a molecular weight of 396.47 g/mol, XLogP of 3.10, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(Z)-[(cyanoamino)-[(2-methyl-3-pyridinyl)amino]methylidene]amino]-2,2-dimethylpropyl]-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 11269479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).