(2S)-2-[4-(2,6-difluorophenoxy)-2-hydroxypyrrol-1-yl]-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-3-(oxan-2-yl)propanamide

C25H30F2N4O5 — CID 90724389

IUPAC(2S)-2-[4-(2,6-difluorophenoxy)-2-hydroxypyrrol-1-yl]-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-3-(oxan-2-yl)propanamide
SMILESCC(C)(O)Cn1ccc(NC(=O)[C@H](CC2CCCCO2)n2cc(Oc3c(F)cccc3F)cc2O)n1
InChIInChI=1S/C25H30F2N4O5/c1-25(2,34)15-30-10-9-21(29-30)28-24(33)20(12-16-6-3-4-11-35-16)31-14-17(13-22(31)32)36-23-18(26)7-5-8-19(23)27/h5,7-10,13-14,16,20,32,34H,3-4,6,11-12,15H2,1-2H3,(H,28,29,33)/t16?,20-/m0/s1
InChIKeyNYCVIHIBIVAXGP-FZCLLLDFSA-N
MW504.53 g/mol
LogP4.37
Rot. Bonds9

About (2S)-2-[4-(2,6-difluorophenoxy)-2-hydroxypyrrol-1-yl]-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-3-(oxan-2-yl)propanamide

(2S)-2-[4-(2,6-difluorophenoxy)-2-hydroxypyrrol-1-yl]-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-3-(oxan-2-yl)propanamide (PubChem CID 90724389) has the molecular formula C25H30F2N4O5 and a molecular weight of 504.53 g/mol. Its IUPAC name is (2S)-2-[4-(2,6-difluorophenoxy)-2-hydroxypyrrol-1-yl]-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-3-(oxan-2-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-[4-(2,6-difluorophenoxy)-2-hydroxypyrrol-1-yl]-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-3-(oxan-2-yl)propanamide
PubChem CID90724389
Molecular FormulaC25H30F2N4O5
Molecular Weight504.53 g/mol
Exact Mass504.22
IUPAC Name(2S)-2-[4-(2,6-difluorophenoxy)-2-hydroxypyrrol-1-yl]-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-3-(oxan-2-yl)propanamide
SMILESCC(C)(O)Cn1ccc(NC(=O)[C@H](CC2CCCCO2)n2cc(Oc3c(F)cccc3F)cc2O)n1
InChIInChI=1S/C25H30F2N4O5/c1-25(2,34)15-30-10-9-21(29-30)28-24(33)20(12-16-6-3-4-11-35-16)31-14-17(13-22(31)32)36-23-18(26)7-5-8-19(23)27/h5,7-10,13-14,16,20,32,34H,3-4,6,11-12,15H2,1-2H3,(H,28,29,33)/t16?,20-/m0/s1
InChIKeyNYCVIHIBIVAXGP-FZCLLLDFSA-N
XLogP4.37
TPSA110.77 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.53
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(2,6-difluorophenoxy)-2-hydroxypyrrol-1-yl]-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-3-(oxan-2-yl)propanamide?
The IUPAC name of (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) is (2S)-2-[4-(2,6-difluorophenoxy)-2-hydroxypyrrol-1-yl]-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-3-(oxan-2-yl)propanamide.
What is the SMILES notation for (2S)-2-[4-(2,6-difluorophenoxy)-2-hydroxypyrrol-1-yl]-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-3-(oxan-2-yl)propanamide?
The canonical SMILES for (2S)-2-[4-(2,6-difluorophenoxy)-2-hydroxypyrrol-1-yl]-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-3-(oxan-2-yl)propanamide is CC(C)(O)Cn1ccc(NC(=O)[C@H](CC2CCCCO2)n2cc(Oc3c(F)cccc3F)cc2O)n1.
What is the InChIKey of (2S)-2-[4-(2,6-difluorophenoxy)-2-hydroxypyrrol-1-yl]-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-3-(oxan-2-yl)propanamide?
The InChIKey is NYCVIHIBIVAXGP-FZCLLLDFSA-N. The full InChI is InChI=1S/C25H30F2N4O5/c1-25(2,34)15-30-10-9-21(29-30)28-24(33)20(12-16-6-3-4-11-35-16)31-14-17(13-22(31)32)36-23-18(26)7-5-8-19(23)27/h5,7-10,13-14,16,20,32,34H,3-4,6,11-12,15H2,1-2H3,(H,28,29,33)/t16?,20-/m0/s1.
What are the key properties of (2S)-2-[4-(2,6-difluorophenoxy)-2-hydroxypyrrol-1-yl]-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-3-(oxan-2-yl)propanamide?
(2S)-2-[4-(2,6-difluorophenoxy)-2-hydroxypyrrol-1-yl]-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-3-(oxan-2-yl)propanamide has a molecular weight of 504.53 g/mol, XLogP of 4.37, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(2,6-difluorophenoxy)-2-hydroxypyrrol-1-yl]-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-3-(oxan-2-yl)propanamide is sourced from PubChem (CID 90724389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).