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

C24H19ClF2N6O3S — CID 155306999

IUPAC5'-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3'-fluoro-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(c2F)C(=O)N([C@H](CO)c2cccc(Cl)c2)C32COC2)n1
InChIInChI=1S/C24H19ClF2N6O3S/c1-32-16(5-6-29-32)30-23-28-8-14(26)19(31-23)20-18(27)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
InChIKeyYNSMNVCADNMKGG-OAHLLOKOSA-N
MW544.97 g/mol
LogP4.03
Rot. Bonds6

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

5'-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3'-fluoro-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 155306999) has the molecular formula C24H19ClF2N6O3S and a molecular weight of 544.97 g/mol. Its IUPAC name is 5'-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3'-fluoro-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 Name5'-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3'-fluoro-2'-[5-fluoro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one
PubChem CID155306999
Molecular FormulaC24H19ClF2N6O3S
Molecular Weight544.97 g/mol
Exact Mass544.09
IUPAC Name5'-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3'-fluoro-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(c2F)C(=O)N([C@H](CO)c2cccc(Cl)c2)C32COC2)n1
InChIInChI=1S/C24H19ClF2N6O3S/c1-32-16(5-6-29-32)30-23-28-8-14(26)19(31-23)20-18(27)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
InChIKeyYNSMNVCADNMKGG-OAHLLOKOSA-N
XLogP4.03
TPSA105.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.97
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 5'-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3'-fluoro-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

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Frequently Asked Questions

What is the IUPAC name of 5'-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3'-fluoro-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 5'-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3'-fluoro-2'-[5-fluoro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one (CID 155306999) is 5'-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3'-fluoro-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 5'-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3'-fluoro-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 5'-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3'-fluoro-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(c2F)C(=O)N([C@H](CO)c2cccc(Cl)c2)C32COC2)n1.
What is the InChIKey of 5'-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3'-fluoro-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 YNSMNVCADNMKGG-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H19ClF2N6O3S/c1-32-16(5-6-29-32)30-23-28-8-14(26)19(31-23)20-18(27)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 5'-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3'-fluoro-2'-[5-fluoro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one?
5'-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3'-fluoro-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 544.97 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3'-fluoro-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 155306999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).