N-[[5-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]-2-pyridinyl]methyl]-2-morpholin-4-ylethanamine

C28H29Cl2FN6O2 — CID 134593792

IUPACN-[[5-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]-2-pyridinyl]methyl]-2-morpholin-4-ylethanamine
SMILESCC(Oc1ccc2[nH]nc(/C(F)=C/c3ccc(CNCCN4CCOCC4)nc3)c2c1)c1c(Cl)cncc1Cl
InChIInChI=1S/C28H29Cl2FN6O2/c1-18(27-23(29)16-33-17-24(27)30)39-21-4-5-26-22(13-21)28(36-35-26)25(31)12-19-2-3-20(34-14-19)15-32-6-7-37-8-10-38-11-9-37/h2-5,12-14,16-18,32H,6-11,15H2,1H3,(H,35,36)/b25-12-
InChIKeyWLLKCSOOUOGQFB-ROTLSHHCSA-N
MW571.48 g/mol
LogP5.69
Rot. Bonds10

About N-[[5-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]-2-pyridinyl]methyl]-2-morpholin-4-ylethanamine

N-[[5-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]-2-pyridinyl]methyl]-2-morpholin-4-ylethanamine (PubChem CID 134593792) has the molecular formula C28H29Cl2FN6O2 and a molecular weight of 571.48 g/mol. Its IUPAC name is N-[[5-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]-2-pyridinyl]methyl]-2-morpholin-4-ylethanamine.

Molecular Properties

Compound NameN-[[5-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]-2-pyridinyl]methyl]-2-morpholin-4-ylethanamine
PubChem CID134593792
Molecular FormulaC28H29Cl2FN6O2
Molecular Weight571.48 g/mol
Exact Mass570.17
IUPAC NameN-[[5-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]-2-pyridinyl]methyl]-2-morpholin-4-ylethanamine
SMILESCC(Oc1ccc2[nH]nc(/C(F)=C/c3ccc(CNCCN4CCOCC4)nc3)c2c1)c1c(Cl)cncc1Cl
InChIInChI=1S/C28H29Cl2FN6O2/c1-18(27-23(29)16-33-17-24(27)30)39-21-4-5-26-22(13-21)28(36-35-26)25(31)12-19-2-3-20(34-14-19)15-32-6-7-37-8-10-38-11-9-37/h2-5,12-14,16-18,32H,6-11,15H2,1H3,(H,35,36)/b25-12-
InChIKeyWLLKCSOOUOGQFB-ROTLSHHCSA-N
XLogP5.69
TPSA88.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.48
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[[5-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]-2-pyridinyl]methyl]-2-morpholin-4-ylethanamine 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 N-[[5-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]-2-pyridinyl]methyl]-2-morpholin-4-ylethanamine?
The IUPAC name of N-[[5-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]-2-pyridinyl]methyl]-2-morpholin-4-ylethanamine (CID 134593792) is N-[[5-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]-2-pyridinyl]methyl]-2-morpholin-4-ylethanamine.
What is the SMILES notation for N-[[5-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]-2-pyridinyl]methyl]-2-morpholin-4-ylethanamine?
The canonical SMILES for N-[[5-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]-2-pyridinyl]methyl]-2-morpholin-4-ylethanamine is CC(Oc1ccc2[nH]nc(/C(F)=C/c3ccc(CNCCN4CCOCC4)nc3)c2c1)c1c(Cl)cncc1Cl.
What is the InChIKey of N-[[5-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]-2-pyridinyl]methyl]-2-morpholin-4-ylethanamine?
The InChIKey is WLLKCSOOUOGQFB-ROTLSHHCSA-N. The full InChI is InChI=1S/C28H29Cl2FN6O2/c1-18(27-23(29)16-33-17-24(27)30)39-21-4-5-26-22(13-21)28(36-35-26)25(31)12-19-2-3-20(34-14-19)15-32-6-7-37-8-10-38-11-9-37/h2-5,12-14,16-18,32H,6-11,15H2,1H3,(H,35,36)/b25-12-.
What are the key properties of N-[[5-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]-2-pyridinyl]methyl]-2-morpholin-4-ylethanamine?
N-[[5-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]-2-pyridinyl]methyl]-2-morpholin-4-ylethanamine has a molecular weight of 571.48 g/mol, XLogP of 5.69, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]-2-pyridinyl]methyl]-2-morpholin-4-ylethanamine is sourced from PubChem (CID 134593792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).