(2S)-1-[[(2S)-butan-2-yl]-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol

C27H35F2N3O3 — CID 93230911

IUPAC(2S)-1-[[(2S)-butan-2-yl]-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol
SMILESCC[C@H](C)N(Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1F)C[C@H](O)COC(C)C
InChIInChI=1S/C27H35F2N3O3/c1-6-19(4)31(15-23(33)17-34-18(2)3)16-24-20(5)30-32(22-10-8-7-9-11-22)27(24)35-26-13-12-21(28)14-25(26)29/h7-14,18-19,23,33H,6,15-17H2,1-5H3/t19-,23-/m0/s1
InChIKeyWWYBGCOBSRODMY-CVDCTZTESA-N
MW487.59 g/mol
LogP5.64
Rot. Bonds12

About (2S)-1-[[(2S)-butan-2-yl]-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol

(2S)-1-[[(2S)-butan-2-yl]-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol (PubChem CID 93230911) has the molecular formula C27H35F2N3O3 and a molecular weight of 487.59 g/mol. Its IUPAC name is (2S)-1-[[(2S)-butan-2-yl]-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol.

Molecular Properties

Compound Name(2S)-1-[[(2S)-butan-2-yl]-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol
PubChem CID93230911
Molecular FormulaC27H35F2N3O3
Molecular Weight487.59 g/mol
Exact Mass487.26
IUPAC Name(2S)-1-[[(2S)-butan-2-yl]-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol
SMILESCC[C@H](C)N(Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1F)C[C@H](O)COC(C)C
InChIInChI=1S/C27H35F2N3O3/c1-6-19(4)31(15-23(33)17-34-18(2)3)16-24-20(5)30-32(22-10-8-7-9-11-22)27(24)35-26-13-12-21(28)14-25(26)29/h7-14,18-19,23,33H,6,15-17H2,1-5H3/t19-,23-/m0/s1
InChIKeyWWYBGCOBSRODMY-CVDCTZTESA-N
XLogP5.64
TPSA59.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.59
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-1-[[(2S)-butan-2-yl]-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol with MolForge

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Related Compounds

(2R)-1-[[(2S)-butan-2-yl]-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-ethoxypropan-2-ol
CID 99731404
(2S)-1-[[(2S)-butan-2-yl]-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol
CID 93230706
(2R)-1-[cyclopropylmethyl-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol
CID 93218199
(2S)-1-[[(2S)-butan-2-yl]-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol
CID 93230584
(2R)-1-[[(2S)-butan-2-yl]-[[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 99731704
(2R)-1-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propylamino]pentan-2-ol
CID 93218162
(2R)-1-[[(2S)-butan-2-yl]-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 99732052
1-[cyclopropyl-[[5-(2-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol
CID 46031754
1-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-propan-2-yloxypropan-2-ol
CID 42844296
2-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propylamino]-1-phenylethanol
CID 42843139
2-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-1-phenylethanol
CID 42843128
(2S)-1-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-ethoxypropan-2-ol
CID 93218118

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[(2S)-butan-2-yl]-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol?
The IUPAC name of (2S)-1-[[(2S)-butan-2-yl]-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol (CID 93230911) is (2S)-1-[[(2S)-butan-2-yl]-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol.
What is the SMILES notation for (2S)-1-[[(2S)-butan-2-yl]-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol?
The canonical SMILES for (2S)-1-[[(2S)-butan-2-yl]-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol is CC[C@H](C)N(Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1F)C[C@H](O)COC(C)C.
What is the InChIKey of (2S)-1-[[(2S)-butan-2-yl]-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol?
The InChIKey is WWYBGCOBSRODMY-CVDCTZTESA-N. The full InChI is InChI=1S/C27H35F2N3O3/c1-6-19(4)31(15-23(33)17-34-18(2)3)16-24-20(5)30-32(22-10-8-7-9-11-22)27(24)35-26-13-12-21(28)14-25(26)29/h7-14,18-19,23,33H,6,15-17H2,1-5H3/t19-,23-/m0/s1.
What are the key properties of (2S)-1-[[(2S)-butan-2-yl]-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol?
(2S)-1-[[(2S)-butan-2-yl]-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol has a molecular weight of 487.59 g/mol, XLogP of 5.64, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[(2S)-butan-2-yl]-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol is sourced from PubChem (CID 93230911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).