N-[(Z)-[1-[(3-fluorophenyl)methyl]indol-5-yl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine

C22H16F4N4 — CID 126254481

IUPACN-[(Z)-[1-[(3-fluorophenyl)methyl]indol-5-yl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
SMILESFc1cccc(Cn2ccc3cc(/C=N\Nc4ccc(C(F)(F)F)cn4)ccc32)c1
InChIInChI=1S/C22H16F4N4/c23-19-3-1-2-16(11-19)14-30-9-8-17-10-15(4-6-20(17)30)12-28-29-21-7-5-18(13-27-21)22(24,25)26/h1-13H,14H2,(H,27,29)/b28-12-
InChIKeyPJISJKYNHBGDSJ-NVJOKUIPSA-N
MW412.39 g/mol
LogP5.69
Rot. Bonds5

About N-[(Z)-[1-[(3-fluorophenyl)methyl]indol-5-yl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine

N-[(Z)-[1-[(3-fluorophenyl)methyl]indol-5-yl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 126254481) has the molecular formula C22H16F4N4 and a molecular weight of 412.39 g/mol. Its IUPAC name is N-[(Z)-[1-[(3-fluorophenyl)methyl]indol-5-yl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound NameN-[(Z)-[1-[(3-fluorophenyl)methyl]indol-5-yl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
PubChem CID126254481
Molecular FormulaC22H16F4N4
Molecular Weight412.39 g/mol
Exact Mass412.13
IUPAC NameN-[(Z)-[1-[(3-fluorophenyl)methyl]indol-5-yl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
SMILESFc1cccc(Cn2ccc3cc(/C=N\Nc4ccc(C(F)(F)F)cn4)ccc32)c1
InChIInChI=1S/C22H16F4N4/c23-19-3-1-2-16(11-19)14-30-9-8-17-10-15(4-6-20(17)30)12-28-29-21-7-5-18(13-27-21)22(24,25)26/h1-13H,14H2,(H,27,29)/b28-12-
InChIKeyPJISJKYNHBGDSJ-NVJOKUIPSA-N
XLogP5.69
TPSA42.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.39
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[1-[(3-fluorophenyl)methyl]indol-5-yl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of N-[(Z)-[1-[(3-fluorophenyl)methyl]indol-5-yl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine (CID 126254481) is N-[(Z)-[1-[(3-fluorophenyl)methyl]indol-5-yl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for N-[(Z)-[1-[(3-fluorophenyl)methyl]indol-5-yl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for N-[(Z)-[1-[(3-fluorophenyl)methyl]indol-5-yl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine is Fc1cccc(Cn2ccc3cc(/C=N\Nc4ccc(C(F)(F)F)cn4)ccc32)c1.
What is the InChIKey of N-[(Z)-[1-[(3-fluorophenyl)methyl]indol-5-yl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine?
The InChIKey is PJISJKYNHBGDSJ-NVJOKUIPSA-N. The full InChI is InChI=1S/C22H16F4N4/c23-19-3-1-2-16(11-19)14-30-9-8-17-10-15(4-6-20(17)30)12-28-29-21-7-5-18(13-27-21)22(24,25)26/h1-13H,14H2,(H,27,29)/b28-12-.
What are the key properties of N-[(Z)-[1-[(3-fluorophenyl)methyl]indol-5-yl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine?
N-[(Z)-[1-[(3-fluorophenyl)methyl]indol-5-yl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 412.39 g/mol, XLogP of 5.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[1-[(3-fluorophenyl)methyl]indol-5-yl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 126254481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).