(1S,4R)-N-[(Z)-[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methylideneamino]-1,7,7-trimethylbicyclo[2.2.1]hept-2-en-2-amine

C27H29FN4O — CID 6598931

IUPAC(1S,4R)-N-[(Z)-[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methylideneamino]-1,7,7-trimethylbicyclo[2.2.1]hept-2-en-2-amine
SMILESCc1nn(-c2ccccc2)c(Oc2ccc(F)cc2)c1/C=N\NC1=C[C@H]2CC[C@@]1(C)C2(C)C
InChIInChI=1S/C27H29FN4O/c1-18-23(17-29-30-24-16-19-14-15-27(24,4)26(19,2)3)25(33-22-12-10-20(28)11-13-22)32(31-18)21-8-6-5-7-9-21/h5-13,16-17,19,30H,14-15H2,1-4H3/b29-17-/t19-,27-/m1/s1
InChIKeyFUPQRCHRGBVTRD-QANBXDEZSA-N
MW444.55 g/mol
LogP6.38
Rot. Bonds6

About (1S,4R)-N-[(Z)-[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methylideneamino]-1,7,7-trimethylbicyclo[2.2.1]hept-2-en-2-amine

(1S,4R)-N-[(Z)-[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methylideneamino]-1,7,7-trimethylbicyclo[2.2.1]hept-2-en-2-amine (PubChem CID 6598931) has the molecular formula C27H29FN4O and a molecular weight of 444.55 g/mol. Its IUPAC name is (1S,4R)-N-[(Z)-[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methylideneamino]-1,7,7-trimethylbicyclo[2.2.1]hept-2-en-2-amine.

Molecular Properties

Compound Name(1S,4R)-N-[(Z)-[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methylideneamino]-1,7,7-trimethylbicyclo[2.2.1]hept-2-en-2-amine
PubChem CID6598931
Molecular FormulaC27H29FN4O
Molecular Weight444.55 g/mol
Exact Mass444.23
IUPAC Name(1S,4R)-N-[(Z)-[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methylideneamino]-1,7,7-trimethylbicyclo[2.2.1]hept-2-en-2-amine
SMILESCc1nn(-c2ccccc2)c(Oc2ccc(F)cc2)c1/C=N\NC1=C[C@H]2CC[C@@]1(C)C2(C)C
InChIInChI=1S/C27H29FN4O/c1-18-23(17-29-30-24-16-19-14-15-27(24,4)26(19,2)3)25(33-22-12-10-20(28)11-13-22)32(31-18)21-8-6-5-7-9-21/h5-13,16-17,19,30H,14-15H2,1-4H3/b29-17-/t19-,27-/m1/s1
InChIKeyFUPQRCHRGBVTRD-QANBXDEZSA-N
XLogP6.38
TPSA51.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.55
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,4R)-N-[(Z)-[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methylideneamino]-1,7,7-trimethylbicyclo[2.2.1]hept-2-en-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,4R)-N-[(Z)-[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methylideneamino]-1,7,7-trimethylbicyclo[2.2.1]hept-2-en-2-amine?
The IUPAC name of (1S,4R)-N-[(Z)-[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methylideneamino]-1,7,7-trimethylbicyclo[2.2.1]hept-2-en-2-amine (CID 6598931) is (1S,4R)-N-[(Z)-[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methylideneamino]-1,7,7-trimethylbicyclo[2.2.1]hept-2-en-2-amine.
What is the SMILES notation for (1S,4R)-N-[(Z)-[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methylideneamino]-1,7,7-trimethylbicyclo[2.2.1]hept-2-en-2-amine?
The canonical SMILES for (1S,4R)-N-[(Z)-[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methylideneamino]-1,7,7-trimethylbicyclo[2.2.1]hept-2-en-2-amine is Cc1nn(-c2ccccc2)c(Oc2ccc(F)cc2)c1/C=N\NC1=C[C@H]2CC[C@@]1(C)C2(C)C.
What is the InChIKey of (1S,4R)-N-[(Z)-[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methylideneamino]-1,7,7-trimethylbicyclo[2.2.1]hept-2-en-2-amine?
The InChIKey is FUPQRCHRGBVTRD-QANBXDEZSA-N. The full InChI is InChI=1S/C27H29FN4O/c1-18-23(17-29-30-24-16-19-14-15-27(24,4)26(19,2)3)25(33-22-12-10-20(28)11-13-22)32(31-18)21-8-6-5-7-9-21/h5-13,16-17,19,30H,14-15H2,1-4H3/b29-17-/t19-,27-/m1/s1.
What are the key properties of (1S,4R)-N-[(Z)-[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methylideneamino]-1,7,7-trimethylbicyclo[2.2.1]hept-2-en-2-amine?
(1S,4R)-N-[(Z)-[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methylideneamino]-1,7,7-trimethylbicyclo[2.2.1]hept-2-en-2-amine has a molecular weight of 444.55 g/mol, XLogP of 6.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-N-[(Z)-[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methylideneamino]-1,7,7-trimethylbicyclo[2.2.1]hept-2-en-2-amine is sourced from PubChem (CID 6598931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).