(2S)-N-[(3-iodo-1,5-dimethylpyrazol-4-yl)methyl]-2-[1-methyl-4-[1-(oxan-2-yl)-3-[2-tri(propan-2-yl)silylethynyl]indazol-5-yl]pyrazol-5-yl]oxy-N-propan-2-ylpropan-1-amine

C39H58IN7O2Si — CID 170617987

IUPAC(2S)-N-[(3-iodo-1,5-dimethylpyrazol-4-yl)methyl]-2-[1-methyl-4-[1-(oxan-2-yl)-3-[2-tri(propan-2-yl)silylethynyl]indazol-5-yl]pyrazol-5-yl]oxy-N-propan-2-ylpropan-1-amine
SMILESCc1c(CN(C[C@H](C)Oc2c(-c3ccc4c(c3)c(C#C[Si](C(C)C)(C(C)C)C(C)C)nn4C3CCCCO3)cnn2C)C(C)C)c(I)nn1C
InChIInChI=1S/C39H58IN7O2Si/c1-25(2)46(24-34-30(10)44(11)43-38(34)40)23-29(9)49-39-33(22-41-45(39)12)31-16-17-36-32(21-31)35(42-47(36)37-15-13-14-19-48-37)18-20-50(26(3)4,27(5)6)28(7)8/h16-17,21-22,25-29,37H,13-15,19,23-24H2,1-12H3/t29-,37?/m0/s1
InChIKeyMWZRLUVUJUDEHS-VFIQEOMOSA-N
MW811.93 g/mol
LogP9.03
Rot. Bonds12

About (2S)-N-[(3-iodo-1,5-dimethylpyrazol-4-yl)methyl]-2-[1-methyl-4-[1-(oxan-2-yl)-3-[2-tri(propan-2-yl)silylethynyl]indazol-5-yl]pyrazol-5-yl]oxy-N-propan-2-ylpropan-1-amine

(2S)-N-[(3-iodo-1,5-dimethylpyrazol-4-yl)methyl]-2-[1-methyl-4-[1-(oxan-2-yl)-3-[2-tri(propan-2-yl)silylethynyl]indazol-5-yl]pyrazol-5-yl]oxy-N-propan-2-ylpropan-1-amine (PubChem CID 170617987) has the molecular formula C39H58IN7O2Si and a molecular weight of 811.93 g/mol. Its IUPAC name is (2S)-N-[(3-iodo-1,5-dimethylpyrazol-4-yl)methyl]-2-[1-methyl-4-[1-(oxan-2-yl)-3-[2-tri(propan-2-yl)silylethynyl]indazol-5-yl]pyrazol-5-yl]oxy-N-propan-2-ylpropan-1-amine.

Molecular Properties

Compound Name(2S)-N-[(3-iodo-1,5-dimethylpyrazol-4-yl)methyl]-2-[1-methyl-4-[1-(oxan-2-yl)-3-[2-tri(propan-2-yl)silylethynyl]indazol-5-yl]pyrazol-5-yl]oxy-N-propan-2-ylpropan-1-amine
PubChem CID170617987
Molecular FormulaC39H58IN7O2Si
Molecular Weight811.93 g/mol
Exact Mass811.35
IUPAC Name(2S)-N-[(3-iodo-1,5-dimethylpyrazol-4-yl)methyl]-2-[1-methyl-4-[1-(oxan-2-yl)-3-[2-tri(propan-2-yl)silylethynyl]indazol-5-yl]pyrazol-5-yl]oxy-N-propan-2-ylpropan-1-amine
SMILESCc1c(CN(C[C@H](C)Oc2c(-c3ccc4c(c3)c(C#C[Si](C(C)C)(C(C)C)C(C)C)nn4C3CCCCO3)cnn2C)C(C)C)c(I)nn1C
InChIInChI=1S/C39H58IN7O2Si/c1-25(2)46(24-34-30(10)44(11)43-38(34)40)23-29(9)49-39-33(22-41-45(39)12)31-16-17-36-32(21-31)35(42-47(36)37-15-13-14-19-48-37)18-20-50(26(3)4,27(5)6)28(7)8/h16-17,21-22,25-29,37H,13-15,19,23-24H2,1-12H3/t29-,37?/m0/s1
InChIKeyMWZRLUVUJUDEHS-VFIQEOMOSA-N
XLogP9.03
TPSA75.16 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.93
LogP ≤ 59.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3-iodo-1,5-dimethylpyrazol-4-yl)methyl]-2-[1-methyl-4-[1-(oxan-2-yl)-3-[2-tri(propan-2-yl)silylethynyl]indazol-5-yl]pyrazol-5-yl]oxy-N-propan-2-ylpropan-1-amine?
The IUPAC name of (2S)-N-[(3-iodo-1,5-dimethylpyrazol-4-yl)methyl]-2-[1-methyl-4-[1-(oxan-2-yl)-3-[2-tri(propan-2-yl)silylethynyl]indazol-5-yl]pyrazol-5-yl]oxy-N-propan-2-ylpropan-1-amine (CID 170617987) is (2S)-N-[(3-iodo-1,5-dimethylpyrazol-4-yl)methyl]-2-[1-methyl-4-[1-(oxan-2-yl)-3-[2-tri(propan-2-yl)silylethynyl]indazol-5-yl]pyrazol-5-yl]oxy-N-propan-2-ylpropan-1-amine.
What is the SMILES notation for (2S)-N-[(3-iodo-1,5-dimethylpyrazol-4-yl)methyl]-2-[1-methyl-4-[1-(oxan-2-yl)-3-[2-tri(propan-2-yl)silylethynyl]indazol-5-yl]pyrazol-5-yl]oxy-N-propan-2-ylpropan-1-amine?
The canonical SMILES for (2S)-N-[(3-iodo-1,5-dimethylpyrazol-4-yl)methyl]-2-[1-methyl-4-[1-(oxan-2-yl)-3-[2-tri(propan-2-yl)silylethynyl]indazol-5-yl]pyrazol-5-yl]oxy-N-propan-2-ylpropan-1-amine is Cc1c(CN(C[C@H](C)Oc2c(-c3ccc4c(c3)c(C#C[Si](C(C)C)(C(C)C)C(C)C)nn4C3CCCCO3)cnn2C)C(C)C)c(I)nn1C.
What is the InChIKey of (2S)-N-[(3-iodo-1,5-dimethylpyrazol-4-yl)methyl]-2-[1-methyl-4-[1-(oxan-2-yl)-3-[2-tri(propan-2-yl)silylethynyl]indazol-5-yl]pyrazol-5-yl]oxy-N-propan-2-ylpropan-1-amine?
The InChIKey is MWZRLUVUJUDEHS-VFIQEOMOSA-N. The full InChI is InChI=1S/C39H58IN7O2Si/c1-25(2)46(24-34-30(10)44(11)43-38(34)40)23-29(9)49-39-33(22-41-45(39)12)31-16-17-36-32(21-31)35(42-47(36)37-15-13-14-19-48-37)18-20-50(26(3)4,27(5)6)28(7)8/h16-17,21-22,25-29,37H,13-15,19,23-24H2,1-12H3/t29-,37?/m0/s1.
What are the key properties of (2S)-N-[(3-iodo-1,5-dimethylpyrazol-4-yl)methyl]-2-[1-methyl-4-[1-(oxan-2-yl)-3-[2-tri(propan-2-yl)silylethynyl]indazol-5-yl]pyrazol-5-yl]oxy-N-propan-2-ylpropan-1-amine?
(2S)-N-[(3-iodo-1,5-dimethylpyrazol-4-yl)methyl]-2-[1-methyl-4-[1-(oxan-2-yl)-3-[2-tri(propan-2-yl)silylethynyl]indazol-5-yl]pyrazol-5-yl]oxy-N-propan-2-ylpropan-1-amine has a molecular weight of 811.93 g/mol, XLogP of 9.03, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3-iodo-1,5-dimethylpyrazol-4-yl)methyl]-2-[1-methyl-4-[1-(oxan-2-yl)-3-[2-tri(propan-2-yl)silylethynyl]indazol-5-yl]pyrazol-5-yl]oxy-N-propan-2-ylpropan-1-amine is sourced from PubChem (CID 170617987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).