(2S)-3-cyclohexyl-2-[4-(3-fluorophenoxy)-2-hydroxypyrrol-1-yl]-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]propanamide

C26H33FN4O4 — CID 90703606

IUPAC(2S)-3-cyclohexyl-2-[4-(3-fluorophenoxy)-2-hydroxypyrrol-1-yl]-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]propanamide
SMILESCC(C)(O)Cn1ccc(NC(=O)[C@H](CC2CCCCC2)n2cc(Oc3cccc(F)c3)cc2O)n1
InChIInChI=1S/C26H33FN4O4/c1-26(2,34)17-30-12-11-23(29-30)28-25(33)22(13-18-7-4-3-5-8-18)31-16-21(15-24(31)32)35-20-10-6-9-19(27)14-20/h6,9-12,14-16,18,22,32,34H,3-5,7-8,13,17H2,1-2H3,(H,28,29,33)/t22-/m0/s1
InChIKeyVDSDJJUOFMQBRK-QFIPXVFZSA-N
MW484.57 g/mol
LogP5.24
Rot. Bonds9

About (2S)-3-cyclohexyl-2-[4-(3-fluorophenoxy)-2-hydroxypyrrol-1-yl]-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]propanamide

(2S)-3-cyclohexyl-2-[4-(3-fluorophenoxy)-2-hydroxypyrrol-1-yl]-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]propanamide (PubChem CID 90703606) has the molecular formula C26H33FN4O4 and a molecular weight of 484.57 g/mol. Its IUPAC name is (2S)-3-cyclohexyl-2-[4-(3-fluorophenoxy)-2-hydroxypyrrol-1-yl]-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]propanamide.

Molecular Properties

Compound Name(2S)-3-cyclohexyl-2-[4-(3-fluorophenoxy)-2-hydroxypyrrol-1-yl]-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]propanamide
PubChem CID90703606
Molecular FormulaC26H33FN4O4
Molecular Weight484.57 g/mol
Exact Mass484.25
IUPAC Name(2S)-3-cyclohexyl-2-[4-(3-fluorophenoxy)-2-hydroxypyrrol-1-yl]-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]propanamide
SMILESCC(C)(O)Cn1ccc(NC(=O)[C@H](CC2CCCCC2)n2cc(Oc3cccc(F)c3)cc2O)n1
InChIInChI=1S/C26H33FN4O4/c1-26(2,34)17-30-12-11-23(29-30)28-25(33)22(13-18-7-4-3-5-8-18)31-16-21(15-24(31)32)35-20-10-6-9-19(27)14-20/h6,9-12,14-16,18,22,32,34H,3-5,7-8,13,17H2,1-2H3,(H,28,29,33)/t22-/m0/s1
InChIKeyVDSDJJUOFMQBRK-QFIPXVFZSA-N
XLogP5.24
TPSA101.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.57
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-cyclohexyl-2-[4-(3-fluorophenoxy)-2-hydroxypyrrol-1-yl]-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]propanamide?
The IUPAC name of (2S)-3-cyclohexyl-2-[4-(3-fluorophenoxy)-2-hydroxypyrrol-1-yl]-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]propanamide (CID 90703606) is (2S)-3-cyclohexyl-2-[4-(3-fluorophenoxy)-2-hydroxypyrrol-1-yl]-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]propanamide.
What is the SMILES notation for (2S)-3-cyclohexyl-2-[4-(3-fluorophenoxy)-2-hydroxypyrrol-1-yl]-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]propanamide?
The canonical SMILES for (2S)-3-cyclohexyl-2-[4-(3-fluorophenoxy)-2-hydroxypyrrol-1-yl]-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]propanamide is CC(C)(O)Cn1ccc(NC(=O)[C@H](CC2CCCCC2)n2cc(Oc3cccc(F)c3)cc2O)n1.
What is the InChIKey of (2S)-3-cyclohexyl-2-[4-(3-fluorophenoxy)-2-hydroxypyrrol-1-yl]-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]propanamide?
The InChIKey is VDSDJJUOFMQBRK-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H33FN4O4/c1-26(2,34)17-30-12-11-23(29-30)28-25(33)22(13-18-7-4-3-5-8-18)31-16-21(15-24(31)32)35-20-10-6-9-19(27)14-20/h6,9-12,14-16,18,22,32,34H,3-5,7-8,13,17H2,1-2H3,(H,28,29,33)/t22-/m0/s1.
What are the key properties of (2S)-3-cyclohexyl-2-[4-(3-fluorophenoxy)-2-hydroxypyrrol-1-yl]-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]propanamide?
(2S)-3-cyclohexyl-2-[4-(3-fluorophenoxy)-2-hydroxypyrrol-1-yl]-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]propanamide has a molecular weight of 484.57 g/mol, XLogP of 5.24, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-cyclohexyl-2-[4-(3-fluorophenoxy)-2-hydroxypyrrol-1-yl]-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]propanamide is sourced from PubChem (CID 90703606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).