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

C27H35F2N3O3 — CID 93230934

IUPAC(2S)-1-[[5-(2-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-propan-2-ylamino]-3-(2-methylpropoxy)propan-2-ol
SMILESCc1nn(-c2ccc(F)cc2)c(Oc2ccccc2F)c1CN(C[C@H](O)COCC(C)C)C(C)C
InChIInChI=1S/C27H35F2N3O3/c1-18(2)16-34-17-23(33)14-31(19(3)4)15-24-20(5)30-32(22-12-10-21(28)11-13-22)27(24)35-26-9-7-6-8-25(26)29/h6-13,18-19,23,33H,14-17H2,1-5H3/t23-/m0/s1
InChIKeyIGQZITKTLQFPEA-QHCPKHFHSA-N
MW487.59 g/mol
LogP5.50
Rot. Bonds12

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

(2S)-1-[[5-(2-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-propan-2-ylamino]-3-(2-methylpropoxy)propan-2-ol (PubChem CID 93230934) has the molecular formula C27H35F2N3O3 and a molecular weight of 487.59 g/mol. Its IUPAC name is (2S)-1-[[5-(2-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-propan-2-ylamino]-3-(2-methylpropoxy)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[[5-(2-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-propan-2-ylamino]-3-(2-methylpropoxy)propan-2-ol
PubChem CID93230934
Molecular FormulaC27H35F2N3O3
Molecular Weight487.59 g/mol
Exact Mass487.26
IUPAC Name(2S)-1-[[5-(2-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-propan-2-ylamino]-3-(2-methylpropoxy)propan-2-ol
SMILESCc1nn(-c2ccc(F)cc2)c(Oc2ccccc2F)c1CN(C[C@H](O)COCC(C)C)C(C)C
InChIInChI=1S/C27H35F2N3O3/c1-18(2)16-34-17-23(33)14-31(19(3)4)15-24-20(5)30-32(22-12-10-21(28)11-13-22)27(24)35-26-9-7-6-8-25(26)29/h6-13,18-19,23,33H,14-17H2,1-5H3/t23-/m0/s1
InChIKeyIGQZITKTLQFPEA-QHCPKHFHSA-N
XLogP5.50
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 ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[[5-(2-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-prop-2-enoxypropan-2-ol
CID 46030244
1-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-(2-methylpropoxy)propan-2-ol
CID 46025533
(2R)-1-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-(2-methylpropoxy)propan-2-ol
CID 93217385
(2R)-1-[[5-(2-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]propan-2-ol
CID 93227431
(2R)-1-ethoxy-3-[[5-(2-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]propan-2-ol
CID 93230389
(2R)-1-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-(2-methylpropoxy)propan-2-ol
CID 93218412
1-[[5-(2-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-propylamino]butan-2-ol
CID 42845306
(2R)-1-ethoxy-3-[[5-(2-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]propan-2-ol
CID 93230928
(2R)-1-[[(2S)-butan-2-yl]-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-ethoxypropan-2-ol
CID 99731404
(2R)-1-butoxy-3-[[5-(2-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]propan-2-ol
CID 93230371
(2S)-1-butoxy-3-[[5-(3-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-propan-2-ylamino]propan-2-ol
CID 93231003
(2S)-1-[[5-(3-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-propan-2-ylamino]-3-prop-2-enoxypropan-2-ol
CID 93230994

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[5-(2-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-propan-2-ylamino]-3-(2-methylpropoxy)propan-2-ol?
The IUPAC name of (2S)-1-[[5-(2-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-propan-2-ylamino]-3-(2-methylpropoxy)propan-2-ol (CID 93230934) is (2S)-1-[[5-(2-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-propan-2-ylamino]-3-(2-methylpropoxy)propan-2-ol.
What is the SMILES notation for (2S)-1-[[5-(2-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-propan-2-ylamino]-3-(2-methylpropoxy)propan-2-ol?
The canonical SMILES for (2S)-1-[[5-(2-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-propan-2-ylamino]-3-(2-methylpropoxy)propan-2-ol is Cc1nn(-c2ccc(F)cc2)c(Oc2ccccc2F)c1CN(C[C@H](O)COCC(C)C)C(C)C.
What is the InChIKey of (2S)-1-[[5-(2-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-propan-2-ylamino]-3-(2-methylpropoxy)propan-2-ol?
The InChIKey is IGQZITKTLQFPEA-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H35F2N3O3/c1-18(2)16-34-17-23(33)14-31(19(3)4)15-24-20(5)30-32(22-12-10-21(28)11-13-22)27(24)35-26-9-7-6-8-25(26)29/h6-13,18-19,23,33H,14-17H2,1-5H3/t23-/m0/s1.
What are the key properties of (2S)-1-[[5-(2-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-propan-2-ylamino]-3-(2-methylpropoxy)propan-2-ol?
(2S)-1-[[5-(2-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-propan-2-ylamino]-3-(2-methylpropoxy)propan-2-ol has a molecular weight of 487.59 g/mol, XLogP of 5.50, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[5-(2-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-propan-2-ylamino]-3-(2-methylpropoxy)propan-2-ol is sourced from PubChem (CID 93230934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).