(3R)-3-[[(cyanoamino)-[4-(4-fluorophenoxy)anilino]methylidene]amino]-3-phenyl-N-(2-pyrrolidin-1-ylethyl)propanamide

C29H31FN6O2 — CID 10324175

IUPAC(3R)-3-[[(cyanoamino)-[4-(4-fluorophenoxy)anilino]methylidene]amino]-3-phenyl-N-(2-pyrrolidin-1-ylethyl)propanamide
SMILESN#CN/C(=N\[C@H](CC(=O)NCCN1CCCC1)c1ccccc1)Nc1ccc(Oc2ccc(F)cc2)cc1
InChIInChI=1S/C29H31FN6O2/c30-23-8-12-25(13-9-23)38-26-14-10-24(11-15-26)34-29(33-21-31)35-27(22-6-2-1-3-7-22)20-28(37)32-16-19-36-17-4-5-18-36/h1-3,6-15,27H,4-5,16-20H2,(H,32,37)(H2,33,34,35)/t27-/m1/s1
InChIKeyZUCGUCBRZVGANQ-HHHXNRCGSA-N
MW514.61 g/mol
LogP4.80
Rot. Bonds10

About (3R)-3-[[(cyanoamino)-[4-(4-fluorophenoxy)anilino]methylidene]amino]-3-phenyl-N-(2-pyrrolidin-1-ylethyl)propanamide

(3R)-3-[[(cyanoamino)-[4-(4-fluorophenoxy)anilino]methylidene]amino]-3-phenyl-N-(2-pyrrolidin-1-ylethyl)propanamide (PubChem CID 10324175) has the molecular formula C29H31FN6O2 and a molecular weight of 514.61 g/mol. Its IUPAC name is (3R)-3-[[(cyanoamino)-[4-(4-fluorophenoxy)anilino]methylidene]amino]-3-phenyl-N-(2-pyrrolidin-1-ylethyl)propanamide.

Molecular Properties

Compound Name(3R)-3-[[(cyanoamino)-[4-(4-fluorophenoxy)anilino]methylidene]amino]-3-phenyl-N-(2-pyrrolidin-1-ylethyl)propanamide
PubChem CID10324175
Molecular FormulaC29H31FN6O2
Molecular Weight514.61 g/mol
Exact Mass514.25
IUPAC Name(3R)-3-[[(cyanoamino)-[4-(4-fluorophenoxy)anilino]methylidene]amino]-3-phenyl-N-(2-pyrrolidin-1-ylethyl)propanamide
SMILESN#CN/C(=N\[C@H](CC(=O)NCCN1CCCC1)c1ccccc1)Nc1ccc(Oc2ccc(F)cc2)cc1
InChIInChI=1S/C29H31FN6O2/c30-23-8-12-25(13-9-23)38-26-14-10-24(11-15-26)34-29(33-21-31)35-27(22-6-2-1-3-7-22)20-28(37)32-16-19-36-17-4-5-18-36/h1-3,6-15,27H,4-5,16-20H2,(H,32,37)(H2,33,34,35)/t27-/m1/s1
InChIKeyZUCGUCBRZVGANQ-HHHXNRCGSA-N
XLogP4.80
TPSA101.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.61
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}

Analyze (3R)-3-[[(cyanoamino)-[4-(4-fluorophenoxy)anilino]methylidene]amino]-3-phenyl-N-(2-pyrrolidin-1-ylethyl)propanamide 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 (3R)-3-[[(cyanoamino)-[4-(4-fluorophenoxy)anilino]methylidene]amino]-3-phenyl-N-(2-pyrrolidin-1-ylethyl)propanamide?
The IUPAC name of (3R)-3-[[(cyanoamino)-[4-(4-fluorophenoxy)anilino]methylidene]amino]-3-phenyl-N-(2-pyrrolidin-1-ylethyl)propanamide (CID 10324175) is (3R)-3-[[(cyanoamino)-[4-(4-fluorophenoxy)anilino]methylidene]amino]-3-phenyl-N-(2-pyrrolidin-1-ylethyl)propanamide.
What is the SMILES notation for (3R)-3-[[(cyanoamino)-[4-(4-fluorophenoxy)anilino]methylidene]amino]-3-phenyl-N-(2-pyrrolidin-1-ylethyl)propanamide?
The canonical SMILES for (3R)-3-[[(cyanoamino)-[4-(4-fluorophenoxy)anilino]methylidene]amino]-3-phenyl-N-(2-pyrrolidin-1-ylethyl)propanamide is N#CN/C(=N\[C@H](CC(=O)NCCN1CCCC1)c1ccccc1)Nc1ccc(Oc2ccc(F)cc2)cc1.
What is the InChIKey of (3R)-3-[[(cyanoamino)-[4-(4-fluorophenoxy)anilino]methylidene]amino]-3-phenyl-N-(2-pyrrolidin-1-ylethyl)propanamide?
The InChIKey is ZUCGUCBRZVGANQ-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H31FN6O2/c30-23-8-12-25(13-9-23)38-26-14-10-24(11-15-26)34-29(33-21-31)35-27(22-6-2-1-3-7-22)20-28(37)32-16-19-36-17-4-5-18-36/h1-3,6-15,27H,4-5,16-20H2,(H,32,37)(H2,33,34,35)/t27-/m1/s1.
What are the key properties of (3R)-3-[[(cyanoamino)-[4-(4-fluorophenoxy)anilino]methylidene]amino]-3-phenyl-N-(2-pyrrolidin-1-ylethyl)propanamide?
(3R)-3-[[(cyanoamino)-[4-(4-fluorophenoxy)anilino]methylidene]amino]-3-phenyl-N-(2-pyrrolidin-1-ylethyl)propanamide has a molecular weight of 514.61 g/mol, XLogP of 4.80, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[(cyanoamino)-[4-(4-fluorophenoxy)anilino]methylidene]amino]-3-phenyl-N-(2-pyrrolidin-1-ylethyl)propanamide is sourced from PubChem (CID 10324175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).