3-[1-chloro-3-[4-(chloromethyl)phenyl]-6-(4-fluorophenyl)indolizin-2-yl]pyridin-2-amine;ethane

C30H30Cl2FN3 — CID 177316474

IUPAC3-[1-chloro-3-[4-(chloromethyl)phenyl]-6-(4-fluorophenyl)indolizin-2-yl]pyridin-2-amine;ethane
SMILESCC.CC.Nc1ncccc1-c1c(Cl)c2ccc(-c3ccc(F)cc3)cn2c1-c1ccc(CCl)cc1
InChIInChI=1S/C26H18Cl2FN3.2C2H6/c27-14-16-3-5-18(6-4-16)25-23(21-2-1-13-31-26(21)30)24(28)22-12-9-19(15-32(22)25)17-7-10-20(29)11-8-17;2*1-2/h1-13,15H,14H2,(H2,30,31);2*1-2H3
InChIKeyFENUAJWJMKZPKF-UHFFFAOYSA-N
MW522.50 g/mol
LogP9.50
Rot. Bonds4

About 3-[1-chloro-3-[4-(chloromethyl)phenyl]-6-(4-fluorophenyl)indolizin-2-yl]pyridin-2-amine;ethane

3-[1-chloro-3-[4-(chloromethyl)phenyl]-6-(4-fluorophenyl)indolizin-2-yl]pyridin-2-amine;ethane (PubChem CID 177316474) has the molecular formula C30H30Cl2FN3 and a molecular weight of 522.50 g/mol. Its IUPAC name is 3-[1-chloro-3-[4-(chloromethyl)phenyl]-6-(4-fluorophenyl)indolizin-2-yl]pyridin-2-amine;ethane.

Molecular Properties

Compound Name3-[1-chloro-3-[4-(chloromethyl)phenyl]-6-(4-fluorophenyl)indolizin-2-yl]pyridin-2-amine;ethane
PubChem CID177316474
Molecular FormulaC30H30Cl2FN3
Molecular Weight522.50 g/mol
Exact Mass521.18
IUPAC Name3-[1-chloro-3-[4-(chloromethyl)phenyl]-6-(4-fluorophenyl)indolizin-2-yl]pyridin-2-amine;ethane
SMILESCC.CC.Nc1ncccc1-c1c(Cl)c2ccc(-c3ccc(F)cc3)cn2c1-c1ccc(CCl)cc1
InChIInChI=1S/C26H18Cl2FN3.2C2H6/c27-14-16-3-5-18(6-4-16)25-23(21-2-1-13-31-26(21)30)24(28)22-12-9-19(15-32(22)25)17-7-10-20(29)11-8-17;2*1-2/h1-13,15H,14H2,(H2,30,31);2*1-2H3
InChIKeyFENUAJWJMKZPKF-UHFFFAOYSA-N
XLogP9.50
TPSA43.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.50
LogP ≤ 59.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[1-[4-(chloromethyl)phenyl]-6-(4-fluorophenyl)imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine
CID 177316980
ethane;3-[6-(4-fluorophenyl)-3-methylimidazo[1,2-a]pyrimidin-2-yl]pyridin-2-amine
CID 177316415
3-[3-[4-(chloromethyl)phenyl]-5-(4-fluorophenyl)imidazo[4,5-b]pyrazin-2-yl]pyridin-2-amine
CID 177317077
3-[3-[4-(chloromethyl)phenyl]-6-(5-fluoro-2-pyridinyl)imidazo[1,2-b]pyridazin-2-yl]pyridin-2-amine
CID 177316285
3-[6-(4-fluorophenyl)imidazo[1,2-a]pyridin-2-yl]pyridin-2-amine
CID 177316308
3-[3-(4-fluorophenyl)-8-iodopyrrolo[1,2-a]pyrazin-7-yl]pyridin-2-amine
CID 177316140
ethane;3-[3-(5-fluoro-2-pyridinyl)-8-methylpyrrolo[1,2-a]pyrazin-7-yl]pyridin-2-amine
CID 177316248
3-[3-[4-(chloromethyl)phenyl]imidazo[4,5-b]pyrazin-2-yl]pyridin-2-amine
CID 171493911
3-[4-(chloromethyl)phenyl]-5-(4-fluorophenyl)pyrazolo[1,5-b]pyridazine
CID 177316412
ethane;2-[1-[(4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]acetonitrile
CID 144849193
3-(2-chloro-4,5-difluorophenyl)pyridin-2-amine
CID 107476818
8-(2-amino-3-pyridinyl)-9-[4-(chloromethyl)phenyl]-1H-purin-6-one
CID 171495354

Frequently Asked Questions

What is the IUPAC name of 3-[1-chloro-3-[4-(chloromethyl)phenyl]-6-(4-fluorophenyl)indolizin-2-yl]pyridin-2-amine;ethane?
The IUPAC name of 3-[1-chloro-3-[4-(chloromethyl)phenyl]-6-(4-fluorophenyl)indolizin-2-yl]pyridin-2-amine;ethane (CID 177316474) is 3-[1-chloro-3-[4-(chloromethyl)phenyl]-6-(4-fluorophenyl)indolizin-2-yl]pyridin-2-amine;ethane.
What is the SMILES notation for 3-[1-chloro-3-[4-(chloromethyl)phenyl]-6-(4-fluorophenyl)indolizin-2-yl]pyridin-2-amine;ethane?
The canonical SMILES for 3-[1-chloro-3-[4-(chloromethyl)phenyl]-6-(4-fluorophenyl)indolizin-2-yl]pyridin-2-amine;ethane is CC.CC.Nc1ncccc1-c1c(Cl)c2ccc(-c3ccc(F)cc3)cn2c1-c1ccc(CCl)cc1.
What is the InChIKey of 3-[1-chloro-3-[4-(chloromethyl)phenyl]-6-(4-fluorophenyl)indolizin-2-yl]pyridin-2-amine;ethane?
The InChIKey is FENUAJWJMKZPKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18Cl2FN3.2C2H6/c27-14-16-3-5-18(6-4-16)25-23(21-2-1-13-31-26(21)30)24(28)22-12-9-19(15-32(22)25)17-7-10-20(29)11-8-17;2*1-2/h1-13,15H,14H2,(H2,30,31);2*1-2H3.
What are the key properties of 3-[1-chloro-3-[4-(chloromethyl)phenyl]-6-(4-fluorophenyl)indolizin-2-yl]pyridin-2-amine;ethane?
3-[1-chloro-3-[4-(chloromethyl)phenyl]-6-(4-fluorophenyl)indolizin-2-yl]pyridin-2-amine;ethane has a molecular weight of 522.50 g/mol, XLogP of 9.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-chloro-3-[4-(chloromethyl)phenyl]-6-(4-fluorophenyl)indolizin-2-yl]pyridin-2-amine;ethane is sourced from PubChem (CID 177316474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).