3'-chloro-5'-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2'-[5-fluoro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one

C24H19Cl2FN6O3S — CID 155307001

IUPAC3'-chloro-5'-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2'-[5-fluoro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one
SMILESCn1nccc1Nc1ncc(F)c(-c2sc3c(c2Cl)C(=O)N([C@H](CO)c2cccc(Cl)c2)C32COC2)n1
InChIInChI=1S/C24H19Cl2FN6O3S/c1-32-16(5-6-29-32)30-23-28-8-14(27)19(31-23)20-18(26)17-21(37-20)24(10-36-11-24)33(22(17)35)15(9-34)12-3-2-4-13(25)7-12/h2-8,15,34H,9-11H2,1H3,(H,28,30,31)/t15-/m1/s1
InChIKeyYACRMYCCCMCADQ-OAHLLOKOSA-N
MW561.43 g/mol
LogP4.54
Rot. Bonds6

About 3'-chloro-5'-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2'-[5-fluoro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one

3'-chloro-5'-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2'-[5-fluoro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one (PubChem CID 155307001) has the molecular formula C24H19Cl2FN6O3S and a molecular weight of 561.43 g/mol. Its IUPAC name is 3'-chloro-5'-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2'-[5-fluoro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one.

Molecular Properties

Compound Name3'-chloro-5'-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2'-[5-fluoro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one
PubChem CID155307001
Molecular FormulaC24H19Cl2FN6O3S
Molecular Weight561.43 g/mol
Exact Mass560.06
IUPAC Name3'-chloro-5'-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2'-[5-fluoro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one
SMILESCn1nccc1Nc1ncc(F)c(-c2sc3c(c2Cl)C(=O)N([C@H](CO)c2cccc(Cl)c2)C32COC2)n1
InChIInChI=1S/C24H19Cl2FN6O3S/c1-32-16(5-6-29-32)30-23-28-8-14(27)19(31-23)20-18(26)17-21(37-20)24(10-36-11-24)33(22(17)35)15(9-34)12-3-2-4-13(25)7-12/h2-8,15,34H,9-11H2,1H3,(H,28,30,31)/t15-/m1/s1
InChIKeyYACRMYCCCMCADQ-OAHLLOKOSA-N
XLogP4.54
TPSA105.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.43
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3'-chloro-5'-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2'-[5-fluoro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one 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 3'-chloro-5'-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2'-[5-fluoro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one?
The IUPAC name of 3'-chloro-5'-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2'-[5-fluoro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one (CID 155307001) is 3'-chloro-5'-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2'-[5-fluoro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one.
What is the SMILES notation for 3'-chloro-5'-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2'-[5-fluoro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one?
The canonical SMILES for 3'-chloro-5'-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2'-[5-fluoro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one is Cn1nccc1Nc1ncc(F)c(-c2sc3c(c2Cl)C(=O)N([C@H](CO)c2cccc(Cl)c2)C32COC2)n1.
What is the InChIKey of 3'-chloro-5'-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2'-[5-fluoro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one?
The InChIKey is YACRMYCCCMCADQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H19Cl2FN6O3S/c1-32-16(5-6-29-32)30-23-28-8-14(27)19(31-23)20-18(26)17-21(37-20)24(10-36-11-24)33(22(17)35)15(9-34)12-3-2-4-13(25)7-12/h2-8,15,34H,9-11H2,1H3,(H,28,30,31)/t15-/m1/s1.
What are the key properties of 3'-chloro-5'-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2'-[5-fluoro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one?
3'-chloro-5'-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2'-[5-fluoro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one has a molecular weight of 561.43 g/mol, XLogP of 4.54, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-chloro-5'-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2'-[5-fluoro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one is sourced from PubChem (CID 155307001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).