(2S)-N-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-yl]-2-[3-(3-ethoxy-2-fluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanamide

C27H35FN4O6 — CID 86635231

IUPAC(2S)-N-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-yl]-2-[3-(3-ethoxy-2-fluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanamide
SMILESCCOc1cccc(OC2=CC(=O)N([C@@H](CC(C)C)C(=O)Nc3ccn(C[C@@H]4COC(C)(C)O4)n3)C2)c1F
InChIInChI=1S/C27H35FN4O6/c1-6-35-21-8-7-9-22(25(21)28)37-18-13-24(33)32(15-18)20(12-17(2)3)26(34)29-23-10-11-31(30-23)14-19-16-36-27(4,5)38-19/h7-11,13,17,19-20H,6,12,14-16H2,1-5H3,(H,29,30,34)/t19-,20+/m1/s1
InChIKeyHQLRITLCEXFUDR-UXHICEINSA-N
MW530.60 g/mol
LogP3.73
Rot. Bonds11

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

(2S)-N-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-yl]-2-[3-(3-ethoxy-2-fluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanamide (PubChem CID 86635231) has the molecular formula C27H35FN4O6 and a molecular weight of 530.60 g/mol. Its IUPAC name is (2S)-N-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-yl]-2-[3-(3-ethoxy-2-fluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-N-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-yl]-2-[3-(3-ethoxy-2-fluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanamide
PubChem CID86635231
Molecular FormulaC27H35FN4O6
Molecular Weight530.60 g/mol
Exact Mass530.25
IUPAC Name(2S)-N-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-yl]-2-[3-(3-ethoxy-2-fluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanamide
SMILESCCOc1cccc(OC2=CC(=O)N([C@@H](CC(C)C)C(=O)Nc3ccn(C[C@@H]4COC(C)(C)O4)n3)C2)c1F
InChIInChI=1S/C27H35FN4O6/c1-6-35-21-8-7-9-22(25(21)28)37-18-13-24(33)32(15-18)20(12-17(2)3)26(34)29-23-10-11-31(30-23)14-19-16-36-27(4,5)38-19/h7-11,13,17,19-20H,6,12,14-16H2,1-5H3,(H,29,30,34)/t19-,20+/m1/s1
InChIKeyHQLRITLCEXFUDR-UXHICEINSA-N
XLogP3.73
TPSA104.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.60
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-yl]-2-[3-(3-ethoxy-2-fluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanamide?
The IUPAC name of (2S)-N-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-yl]-2-[3-(3-ethoxy-2-fluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanamide (CID 86635231) is (2S)-N-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-yl]-2-[3-(3-ethoxy-2-fluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanamide.
What is the SMILES notation for (2S)-N-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-yl]-2-[3-(3-ethoxy-2-fluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanamide?
The canonical SMILES for (2S)-N-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-yl]-2-[3-(3-ethoxy-2-fluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanamide is CCOc1cccc(OC2=CC(=O)N([C@@H](CC(C)C)C(=O)Nc3ccn(C[C@@H]4COC(C)(C)O4)n3)C2)c1F.
What is the InChIKey of (2S)-N-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-yl]-2-[3-(3-ethoxy-2-fluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanamide?
The InChIKey is HQLRITLCEXFUDR-UXHICEINSA-N. The full InChI is InChI=1S/C27H35FN4O6/c1-6-35-21-8-7-9-22(25(21)28)37-18-13-24(33)32(15-18)20(12-17(2)3)26(34)29-23-10-11-31(30-23)14-19-16-36-27(4,5)38-19/h7-11,13,17,19-20H,6,12,14-16H2,1-5H3,(H,29,30,34)/t19-,20+/m1/s1.
What are the key properties of (2S)-N-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-yl]-2-[3-(3-ethoxy-2-fluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanamide?
(2S)-N-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-yl]-2-[3-(3-ethoxy-2-fluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanamide has a molecular weight of 530.60 g/mol, XLogP of 3.73, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-yl]-2-[3-(3-ethoxy-2-fluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanamide is sourced from PubChem (CID 86635231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).