(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

C27H34F2N4O6 — CID 90733849

IUPAC(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
SMILESCCOc1ccc(F)c(Oc2cc(O)n([C@H](CC3CCOCC3)C(=O)Nc3ccn(CC(C)(C)O)n3)c2)c1F
InChIInChI=1S/C27H34F2N4O6/c1-4-38-21-6-5-19(28)25(24(21)29)39-18-14-23(34)33(15-18)20(13-17-8-11-37-12-9-17)26(35)30-22-7-10-32(31-22)16-27(2,3)36/h5-7,10,14-15,17,20,34,36H,4,8-9,11-13,16H2,1-3H3,(H,30,31,35)/t20-/m1/s1
InChIKeyRYUOODDBOJLKQU-HXUWFJFHSA-N
MW548.59 g/mol
LogP4.63
Rot. Bonds11

About (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

(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 (PubChem CID 90733849) has the molecular formula C27H34F2N4O6 and a molecular weight of 548.59 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID90733849
Molecular FormulaC27H34F2N4O6
Molecular Weight548.59 g/mol
Exact Mass548.24
IUPAC Name(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
SMILESCCOc1ccc(F)c(Oc2cc(O)n([C@H](CC3CCOCC3)C(=O)Nc3ccn(CC(C)(C)O)n3)c2)c1F
InChIInChI=1S/C27H34F2N4O6/c1-4-38-21-6-5-19(28)25(24(21)29)39-18-14-23(34)33(15-18)20(13-17-8-11-37-12-9-17)26(35)30-22-7-10-32(31-22)16-27(2,3)36/h5-7,10,14-15,17,20,34,36H,4,8-9,11-13,16H2,1-3H3,(H,30,31,35)/t20-/m1/s1
InChIKeyRYUOODDBOJLKQU-HXUWFJFHSA-N
XLogP4.63
TPSA120.00 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.59
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCOc1ccc(F)c(Oc2cc(O)n([C@H](CC3CCOCC3)C(=O)Nc3ccn(CC(C)(C)O)n3)c2)c1F.
What is the InChIKey of (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?
The InChIKey is RYUOODDBOJLKQU-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H34F2N4O6/c1-4-38-21-6-5-19(28)25(24(21)29)39-18-14-23(34)33(15-18)20(13-17-8-11-37-12-9-17)26(35)30-22-7-10-32(31-22)16-27(2,3)36/h5-7,10,14-15,17,20,34,36H,4,8-9,11-13,16H2,1-3H3,(H,30,31,35)/t20-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 548.59 g/mol, XLogP of 4.63, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 90733849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).