(2S)-1-[[5-(3-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-propan-2-ylamino]-3-prop-2-enoxypropan-2-ol

C26H31F2N3O3 — CID 93230994

IUPAC(2S)-1-[[5-(3-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-propan-2-ylamino]-3-prop-2-enoxypropan-2-ol
SMILESC=CCOC[C@@H](O)CN(Cc1c(C)nn(-c2ccc(F)cc2)c1Oc1cccc(F)c1)C(C)C
InChIInChI=1S/C26H31F2N3O3/c1-5-13-33-17-23(32)15-30(18(2)3)16-25-19(4)29-31(22-11-9-20(27)10-12-22)26(25)34-24-8-6-7-21(28)14-24/h5-12,14,18,23,32H,1,13,15-17H2,2-4H3/t23-/m0/s1
InChIKeySTDOFURREPTDOW-QHCPKHFHSA-N
MW471.55 g/mol
LogP5.03
Rot. Bonds12

About (2S)-1-[[5-(3-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-propan-2-ylamino]-3-prop-2-enoxypropan-2-ol

(2S)-1-[[5-(3-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-propan-2-ylamino]-3-prop-2-enoxypropan-2-ol (PubChem CID 93230994) has the molecular formula C26H31F2N3O3 and a molecular weight of 471.55 g/mol. Its IUPAC name is (2S)-1-[[5-(3-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-propan-2-ylamino]-3-prop-2-enoxypropan-2-ol.

Molecular Properties

Compound Name(2S)-1-[[5-(3-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-propan-2-ylamino]-3-prop-2-enoxypropan-2-ol
PubChem CID93230994
Molecular FormulaC26H31F2N3O3
Molecular Weight471.55 g/mol
Exact Mass471.23
IUPAC Name(2S)-1-[[5-(3-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-propan-2-ylamino]-3-prop-2-enoxypropan-2-ol
SMILESC=CCOC[C@@H](O)CN(Cc1c(C)nn(-c2ccc(F)cc2)c1Oc1cccc(F)c1)C(C)C
InChIInChI=1S/C26H31F2N3O3/c1-5-13-33-17-23(32)15-30(18(2)3)16-25-19(4)29-31(22-11-9-20(27)10-12-22)26(25)34-24-8-6-7-21(28)14-24/h5-12,14,18,23,32H,1,13,15-17H2,2-4H3/t23-/m0/s1
InChIKeySTDOFURREPTDOW-QHCPKHFHSA-N
XLogP5.03
TPSA59.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.55
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[[5-(3-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-propan-2-ylamino]hex-5-en-2-ol
CID 42845309
(2S)-1-butoxy-3-[[5-(3-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-propan-2-ylamino]propan-2-ol
CID 93231003
(2R)-1-[[5-(3-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-prop-2-enoxypropan-2-ol
CID 93230979
1-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-methoxypropan-2-ol
CID 46031893
1-[[5-(2-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-prop-2-enoxypropan-2-ol
CID 46030244
(2S)-1-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-prop-2-enoxypropan-2-ol
CID 93230281
(2S)-1-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-prop-2-enoxypropan-2-ol
CID 93230659
(2R)-1-[[(2S)-butan-2-yl]-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol
CID 99730650
(2S)-1-ethoxy-3-[[5-(3-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-propylamino]propan-2-ol
CID 93231020
(2S)-1-[cyclopropyl-[[5-(4-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol
CID 93231080
(2S)-1-[[5-(2-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-propan-2-ylamino]-3-(2-methylpropoxy)propan-2-ol
CID 93230934
(2R)-1-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-(2-methylpropoxy)propan-2-ol
CID 93218412

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[5-(3-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-propan-2-ylamino]-3-prop-2-enoxypropan-2-ol?
The IUPAC name of (2S)-1-[[5-(3-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-propan-2-ylamino]-3-prop-2-enoxypropan-2-ol (CID 93230994) is (2S)-1-[[5-(3-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-propan-2-ylamino]-3-prop-2-enoxypropan-2-ol.
What is the SMILES notation for (2S)-1-[[5-(3-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-propan-2-ylamino]-3-prop-2-enoxypropan-2-ol?
The canonical SMILES for (2S)-1-[[5-(3-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-propan-2-ylamino]-3-prop-2-enoxypropan-2-ol is C=CCOC[C@@H](O)CN(Cc1c(C)nn(-c2ccc(F)cc2)c1Oc1cccc(F)c1)C(C)C.
What is the InChIKey of (2S)-1-[[5-(3-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-propan-2-ylamino]-3-prop-2-enoxypropan-2-ol?
The InChIKey is STDOFURREPTDOW-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H31F2N3O3/c1-5-13-33-17-23(32)15-30(18(2)3)16-25-19(4)29-31(22-11-9-20(27)10-12-22)26(25)34-24-8-6-7-21(28)14-24/h5-12,14,18,23,32H,1,13,15-17H2,2-4H3/t23-/m0/s1.
What are the key properties of (2S)-1-[[5-(3-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-propan-2-ylamino]-3-prop-2-enoxypropan-2-ol?
(2S)-1-[[5-(3-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-propan-2-ylamino]-3-prop-2-enoxypropan-2-ol has a molecular weight of 471.55 g/mol, XLogP of 5.03, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[5-(3-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-propan-2-ylamino]-3-prop-2-enoxypropan-2-ol is sourced from PubChem (CID 93230994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).