(2S)-2-[3-(2,6-difluoro-3-propan-2-yloxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-yl]-4-methylpentanamide

C28H36F2N4O6 — CID 86635232

IUPAC(2S)-2-[3-(2,6-difluoro-3-propan-2-yloxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-yl]-4-methylpentanamide
SMILESCC(C)C[C@@H](C(=O)Nc1ccn(C[C@@H]2COC(C)(C)O2)n1)N1CC(Oc2c(F)ccc(OC(C)C)c2F)=CC1=O
InChIInChI=1S/C28H36F2N4O6/c1-16(2)11-21(27(36)31-23-9-10-33(32-23)13-19-15-37-28(5,6)40-19)34-14-18(12-24(34)35)39-26-20(29)7-8-22(25(26)30)38-17(3)4/h7-10,12,16-17,19,21H,11,13-15H2,1-6H3,(H,31,32,36)/t19-,21+/m1/s1
InChIKeyPOZPCOIVSCLOCI-CTNGQTDRSA-N
MW562.61 g/mol
LogP4.26
Rot. Bonds11

About (2S)-2-[3-(2,6-difluoro-3-propan-2-yloxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-yl]-4-methylpentanamide

(2S)-2-[3-(2,6-difluoro-3-propan-2-yloxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-yl]-4-methylpentanamide (PubChem CID 86635232) has the molecular formula C28H36F2N4O6 and a molecular weight of 562.61 g/mol. Its IUPAC name is (2S)-2-[3-(2,6-difluoro-3-propan-2-yloxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-yl]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-[3-(2,6-difluoro-3-propan-2-yloxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-yl]-4-methylpentanamide
PubChem CID86635232
Molecular FormulaC28H36F2N4O6
Molecular Weight562.61 g/mol
Exact Mass562.26
IUPAC Name(2S)-2-[3-(2,6-difluoro-3-propan-2-yloxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-yl]-4-methylpentanamide
SMILESCC(C)C[C@@H](C(=O)Nc1ccn(C[C@@H]2COC(C)(C)O2)n1)N1CC(Oc2c(F)ccc(OC(C)C)c2F)=CC1=O
InChIInChI=1S/C28H36F2N4O6/c1-16(2)11-21(27(36)31-23-9-10-33(32-23)13-19-15-37-28(5,6)40-19)34-14-18(12-24(34)35)39-26-20(29)7-8-22(25(26)30)38-17(3)4/h7-10,12,16-17,19,21H,11,13-15H2,1-6H3,(H,31,32,36)/t19-,21+/m1/s1
InChIKeyPOZPCOIVSCLOCI-CTNGQTDRSA-N
XLogP4.26
TPSA104.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.61
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[3-(2,6-difluoro-3-propan-2-yloxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-yl]-4-methylpentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(2,6-difluoro-3-propan-2-yloxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-yl]-4-methylpentanamide?
The IUPAC name of (2S)-2-[3-(2,6-difluoro-3-propan-2-yloxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-yl]-4-methylpentanamide (CID 86635232) is (2S)-2-[3-(2,6-difluoro-3-propan-2-yloxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-yl]-4-methylpentanamide.
What is the SMILES notation for (2S)-2-[3-(2,6-difluoro-3-propan-2-yloxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-yl]-4-methylpentanamide?
The canonical SMILES for (2S)-2-[3-(2,6-difluoro-3-propan-2-yloxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-yl]-4-methylpentanamide is CC(C)C[C@@H](C(=O)Nc1ccn(C[C@@H]2COC(C)(C)O2)n1)N1CC(Oc2c(F)ccc(OC(C)C)c2F)=CC1=O.
What is the InChIKey of (2S)-2-[3-(2,6-difluoro-3-propan-2-yloxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-yl]-4-methylpentanamide?
The InChIKey is POZPCOIVSCLOCI-CTNGQTDRSA-N. The full InChI is InChI=1S/C28H36F2N4O6/c1-16(2)11-21(27(36)31-23-9-10-33(32-23)13-19-15-37-28(5,6)40-19)34-14-18(12-24(34)35)39-26-20(29)7-8-22(25(26)30)38-17(3)4/h7-10,12,16-17,19,21H,11,13-15H2,1-6H3,(H,31,32,36)/t19-,21+/m1/s1.
What are the key properties of (2S)-2-[3-(2,6-difluoro-3-propan-2-yloxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-yl]-4-methylpentanamide?
(2S)-2-[3-(2,6-difluoro-3-propan-2-yloxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-yl]-4-methylpentanamide has a molecular weight of 562.61 g/mol, XLogP of 4.26, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(2,6-difluoro-3-propan-2-yloxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-yl]-4-methylpentanamide is sourced from PubChem (CID 86635232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).