(2S)-2-[4-(2,6-difluoro-3-methoxyphenoxy)-2-hydroxypyrrol-1-yl]-N-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-yl]-4-methylpentanamide

C26H32F2N4O6 — CID 90764136

IUPAC(2S)-2-[4-(2,6-difluoro-3-methoxyphenoxy)-2-hydroxypyrrol-1-yl]-N-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-yl]-4-methylpentanamide
SMILESCOc1ccc(F)c(Oc2cc(O)n([C@@H](CC(C)C)C(=O)Nc3ccn(C[C@@H]4COC(C)(C)O4)n3)c2)c1F
InChIInChI=1S/C26H32F2N4O6/c1-15(2)10-19(25(34)29-21-8-9-31(30-21)12-17-14-36-26(3,4)38-17)32-13-16(11-22(32)33)37-24-18(27)6-7-20(35-5)23(24)28/h6-9,11,13,15,17,19,33H,10,12,14H2,1-5H3,(H,29,30,34)/t17-,19+/m1/s1
InChIKeyQMLOIAXALSOANN-MJGOQNOKSA-N
MW534.56 g/mol
LogP4.85
Rot. Bonds10

About (2S)-2-[4-(2,6-difluoro-3-methoxyphenoxy)-2-hydroxypyrrol-1-yl]-N-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-yl]-4-methylpentanamide

(2S)-2-[4-(2,6-difluoro-3-methoxyphenoxy)-2-hydroxypyrrol-1-yl]-N-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-yl]-4-methylpentanamide (PubChem CID 90764136) has the molecular formula C26H32F2N4O6 and a molecular weight of 534.56 g/mol. Its IUPAC name is (2S)-2-[4-(2,6-difluoro-3-methoxyphenoxy)-2-hydroxypyrrol-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-[4-(2,6-difluoro-3-methoxyphenoxy)-2-hydroxypyrrol-1-yl]-N-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-yl]-4-methylpentanamide
PubChem CID90764136
Molecular FormulaC26H32F2N4O6
Molecular Weight534.56 g/mol
Exact Mass534.23
IUPAC Name(2S)-2-[4-(2,6-difluoro-3-methoxyphenoxy)-2-hydroxypyrrol-1-yl]-N-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-yl]-4-methylpentanamide
SMILESCOc1ccc(F)c(Oc2cc(O)n([C@@H](CC(C)C)C(=O)Nc3ccn(C[C@@H]4COC(C)(C)O4)n3)c2)c1F
InChIInChI=1S/C26H32F2N4O6/c1-15(2)10-19(25(34)29-21-8-9-31(30-21)12-17-14-36-26(3,4)38-17)32-13-16(11-22(32)33)37-24-18(27)6-7-20(35-5)23(24)28/h6-9,11,13,15,17,19,33H,10,12,14H2,1-5H3,(H,29,30,34)/t17-,19+/m1/s1
InChIKeyQMLOIAXALSOANN-MJGOQNOKSA-N
XLogP4.85
TPSA109.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.56
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2S)-2-[4-(2,6-difluoro-3-methoxyphenoxy)-2-hydroxypyrrol-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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Related Compounds

(S)-2-[4-(3-ethoxy-2,6-difluoro-phenoxy)-2-oxo-2,5-dihydro-pyrrol-1-yl]-4-methyl-pentanoic acid [1-((R)-2,2-dimethyl-[1,3]dioxolan-4-yl-methyl)-1H-pyrazol-3-yl]-amide
CID 44252606
(S)-2-[4-(3-ethoxy-2,6-difluoro-phenoxy)-2-oxo-2,5-dihydro-pyrrol-1-yl]-4-methyl-pentanoic acid [1-((R)-2,3-dihydroxy-propyl)-1H-pyrazol-3-yl]-amide
CID 44252607
(S)-2-[4-(2,6-difluoro-3-methoxy-phenoxy)-2-oxo-2,5-dihydro-pyrrol-1-yl]-4-methyl-pentanoic acid [1-((R)-2,2-dimethyl-[1,3]dioxolan-4-yl-methyl)-1H-pyrazol-3-yl]-amide
CID 57920095
(2S)-2-[3-(2,6-difluoro-3-propan-2-yloxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[1-[(2R)-2,3-dihydroxypropyl]pyrazol-3-yl]-4-methylpentanamide
CID 57920133
(S)-2-[4-(2,6-difluoro-3-methoxy-phenoxy)-2-oxo-2,5-dihydro-pyrrol-1-yl]-4-methyl-pentanoic acid [1-((R)-2,3-dihydroxy-propyl)-1H-pyrazol-3-yl]-amide
CID 57920178
2-[4-(3-ethoxy-2,6-difluoro-phenoxy)-6-oxo-6H-pyridazin-1-yl]-4-methyl-pentanoic acid [1-((R)-2,2-dimethyl-[1,3]dioxolan-4-ylmethyl)-1H-pyrazol-3-yl]-amide
CID 66893974
(S)-2-[4-(3-ethoxy-2-fluoro-phenoxy)-2-oxo-2,5-dihydro-pyrrol-1-yl]-4-methyl-pentanoic acid [1-((R)-2,2-dimethyl-[1,3]dioxolan-4-yl-methyl)-1H-pyrazol-3-yl]-amide
CID 86635231
(S)-2-[4-(2,6-difluoro-3-isopropoxy-phenoxy)-2-oxo-2,5-dihydro-pyrrol-1-yl]-4-methyl-pentanoic acid [1-((R)-2,2-dimethyl-[1,3]dioxolan-4-yl-methyl)-1H-pyrazol-3-yl]-amide
CID 86635232
(2S)-3-cyclohexyl-2-[4-(3-fluorophenoxy)-2-hydroxypyrrol-1-yl]-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]propanamide
CID 90703606
(2S)-2-[4-(2,6-difluorophenoxy)-2-hydroxypyrrol-1-yl]-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-3-[(2S)-oxan-2-yl]propanamide
CID 90706549
(2S)-2-[4-(2,6-difluorophenoxy)-2-hydroxypyrrol-1-yl]-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-3-(oxan-2-yl)propanamide
CID 90724389
(2R)-2-[4-(3-ethoxy-2,6-difluorophenoxy)-2-hydroxypyrrol-1-yl]-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-3-(oxan-4-yl)propanamide
CID 90733849

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(2,6-difluoro-3-methoxyphenoxy)-2-hydroxypyrrol-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-[4-(2,6-difluoro-3-methoxyphenoxy)-2-hydroxypyrrol-1-yl]-N-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-yl]-4-methylpentanamide (CID 90764136) is (2S)-2-[4-(2,6-difluoro-3-methoxyphenoxy)-2-hydroxypyrrol-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-[4-(2,6-difluoro-3-methoxyphenoxy)-2-hydroxypyrrol-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-[4-(2,6-difluoro-3-methoxyphenoxy)-2-hydroxypyrrol-1-yl]-N-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-yl]-4-methylpentanamide is COc1ccc(F)c(Oc2cc(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)-2-[4-(2,6-difluoro-3-methoxyphenoxy)-2-hydroxypyrrol-1-yl]-N-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-yl]-4-methylpentanamide?
The InChIKey is QMLOIAXALSOANN-MJGOQNOKSA-N. The full InChI is InChI=1S/C26H32F2N4O6/c1-15(2)10-19(25(34)29-21-8-9-31(30-21)12-17-14-36-26(3,4)38-17)32-13-16(11-22(32)33)37-24-18(27)6-7-20(35-5)23(24)28/h6-9,11,13,15,17,19,33H,10,12,14H2,1-5H3,(H,29,30,34)/t17-,19+/m1/s1.
What are the key properties of (2S)-2-[4-(2,6-difluoro-3-methoxyphenoxy)-2-hydroxypyrrol-1-yl]-N-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-yl]-4-methylpentanamide?
(2S)-2-[4-(2,6-difluoro-3-methoxyphenoxy)-2-hydroxypyrrol-1-yl]-N-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-yl]-4-methylpentanamide has a molecular weight of 534.56 g/mol, XLogP of 4.85, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(2,6-difluoro-3-methoxyphenoxy)-2-hydroxypyrrol-1-yl]-N-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-yl]-4-methylpentanamide is sourced from PubChem (CID 90764136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).