(2S)-2-[4-(2,6-difluoro-3-propan-2-yloxyphenoxy)-2-hydroxypyrrol-1-yl]-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-4-methylpentanamide

C26H34F2N4O5 — CID 91027533

IUPAC(2S)-2-[4-(2,6-difluoro-3-propan-2-yloxyphenoxy)-2-hydroxypyrrol-1-yl]-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-4-methylpentanamide
SMILESCC(C)C[C@@H](C(=O)Nc1ccn(CC(C)(C)O)n1)n1cc(Oc2c(F)ccc(OC(C)C)c2F)cc1O
InChIInChI=1S/C26H34F2N4O5/c1-15(2)11-19(25(34)29-21-9-10-31(30-21)14-26(5,6)35)32-13-17(12-22(32)33)37-24-18(27)7-8-20(23(24)28)36-16(3)4/h7-10,12-13,15-16,19,33,35H,11,14H2,1-6H3,(H,29,30,34)/t19-/m0/s1
InChIKeyDVFRHEGNHJGVIS-IBGZPJMESA-N
MW520.58 g/mol
LogP5.24
Rot. Bonds11

About (2S)-2-[4-(2,6-difluoro-3-propan-2-yloxyphenoxy)-2-hydroxypyrrol-1-yl]-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-4-methylpentanamide

(2S)-2-[4-(2,6-difluoro-3-propan-2-yloxyphenoxy)-2-hydroxypyrrol-1-yl]-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-4-methylpentanamide (PubChem CID 91027533) has the molecular formula C26H34F2N4O5 and a molecular weight of 520.58 g/mol. Its IUPAC name is (2S)-2-[4-(2,6-difluoro-3-propan-2-yloxyphenoxy)-2-hydroxypyrrol-1-yl]-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-[4-(2,6-difluoro-3-propan-2-yloxyphenoxy)-2-hydroxypyrrol-1-yl]-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-4-methylpentanamide
PubChem CID91027533
Molecular FormulaC26H34F2N4O5
Molecular Weight520.58 g/mol
Exact Mass520.25
IUPAC Name(2S)-2-[4-(2,6-difluoro-3-propan-2-yloxyphenoxy)-2-hydroxypyrrol-1-yl]-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-4-methylpentanamide
SMILESCC(C)C[C@@H](C(=O)Nc1ccn(CC(C)(C)O)n1)n1cc(Oc2c(F)ccc(OC(C)C)c2F)cc1O
InChIInChI=1S/C26H34F2N4O5/c1-15(2)11-19(25(34)29-21-9-10-31(30-21)14-26(5,6)35)32-13-17(12-22(32)33)37-24-18(27)7-8-20(23(24)28)36-16(3)4/h7-10,12-13,15-16,19,33,35H,11,14H2,1-6H3,(H,29,30,34)/t19-/m0/s1
InChIKeyDVFRHEGNHJGVIS-IBGZPJMESA-N
XLogP5.24
TPSA110.77 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.58
LogP ≤ 55.24
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-difluoro-3-propan-2-yloxyphenoxy)-2-hydroxypyrrol-1-yl]-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-4-methylpentanamide?
The IUPAC name of (2S)-2-[4-(2,6-difluoro-3-propan-2-yloxyphenoxy)-2-hydroxypyrrol-1-yl]-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-4-methylpentanamide (CID 91027533) is (2S)-2-[4-(2,6-difluoro-3-propan-2-yloxyphenoxy)-2-hydroxypyrrol-1-yl]-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-4-methylpentanamide.
What is the SMILES notation for (2S)-2-[4-(2,6-difluoro-3-propan-2-yloxyphenoxy)-2-hydroxypyrrol-1-yl]-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-4-methylpentanamide?
The canonical SMILES for (2S)-2-[4-(2,6-difluoro-3-propan-2-yloxyphenoxy)-2-hydroxypyrrol-1-yl]-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-4-methylpentanamide is CC(C)C[C@@H](C(=O)Nc1ccn(CC(C)(C)O)n1)n1cc(Oc2c(F)ccc(OC(C)C)c2F)cc1O.
What is the InChIKey of (2S)-2-[4-(2,6-difluoro-3-propan-2-yloxyphenoxy)-2-hydroxypyrrol-1-yl]-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-4-methylpentanamide?
The InChIKey is DVFRHEGNHJGVIS-IBGZPJMESA-N. The full InChI is InChI=1S/C26H34F2N4O5/c1-15(2)11-19(25(34)29-21-9-10-31(30-21)14-26(5,6)35)32-13-17(12-22(32)33)37-24-18(27)7-8-20(23(24)28)36-16(3)4/h7-10,12-13,15-16,19,33,35H,11,14H2,1-6H3,(H,29,30,34)/t19-/m0/s1.
What are the key properties of (2S)-2-[4-(2,6-difluoro-3-propan-2-yloxyphenoxy)-2-hydroxypyrrol-1-yl]-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-4-methylpentanamide?
(2S)-2-[4-(2,6-difluoro-3-propan-2-yloxyphenoxy)-2-hydroxypyrrol-1-yl]-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-4-methylpentanamide has a molecular weight of 520.58 g/mol, XLogP of 5.24, 11 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-difluoro-3-propan-2-yloxyphenoxy)-2-hydroxypyrrol-1-yl]-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-4-methylpentanamide is sourced from PubChem (CID 91027533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).