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IAHKPLOUMBSYJW-DCFHFQCYSA-N

C32H32F3N7O3 — CID 135151521

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-[(2S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-[[(3S)-oxolan-3-yl]methyl]piperazin-1-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone
SMILESCOc1nc2ccccc2cc1-c1cnc([C@@H]2CN(C[C@@H]3CCOC3)CCN2C(=O)Cn2c(C(F)(F)F)nc3ccccc32)[nH]1
InChIInChI=1S/C32H32F3N7O3/c1-44-30-22(14-21-6-2-3-7-23(21)38-30)25-15-36-29(37-25)27-17-40(16-20-10-13-45-19-20)11-12-41(27)28(43)18-42-26-9-5-4-8-24(26)39-31(42)32(33,34)35/h2-9,14-15,20,27H,10-13,16-19H2,1H3,(H,36,37)/t20-,27-/m0/s1
InChIKeyIAHKPLOUMBSYJW-DCFHFQCYSA-N
MW619.65 g/mol
LogP4.92
Rot. Bonds7

About IAHKPLOUMBSYJW-DCFHFQCYSA-N

IAHKPLOUMBSYJW-DCFHFQCYSA-N (PubChem CID 135151521) has the molecular formula C32H32F3N7O3 and a molecular weight of 619.65 g/mol. Its IUPAC name is 1-[(2S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-[[(3S)-oxolan-3-yl]methyl]piperazin-1-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone.

Molecular Properties

Compound NameIAHKPLOUMBSYJW-DCFHFQCYSA-N
PubChem CID135151521
Molecular FormulaC32H32F3N7O3
Molecular Weight619.65 g/mol
Exact Mass619.25
IUPAC Name1-[(2S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-[[(3S)-oxolan-3-yl]methyl]piperazin-1-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone
SMILESCOc1nc2ccccc2cc1-c1cnc([C@@H]2CN(C[C@@H]3CCOC3)CCN2C(=O)Cn2c(C(F)(F)F)nc3ccccc32)[nH]1
InChIInChI=1S/C32H32F3N7O3/c1-44-30-22(14-21-6-2-3-7-23(21)38-30)25-15-36-29(37-25)27-17-40(16-20-10-13-45-19-20)11-12-41(27)28(43)18-42-26-9-5-4-8-24(26)39-31(42)32(33,34)35/h2-9,14-15,20,27H,10-13,16-19H2,1H3,(H,36,37)/t20-,27-/m0/s1
InChIKeyIAHKPLOUMBSYJW-DCFHFQCYSA-N
XLogP4.92
TPSA101.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.65
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of IAHKPLOUMBSYJW-DCFHFQCYSA-N?
The IUPAC name of IAHKPLOUMBSYJW-DCFHFQCYSA-N (CID 135151521) is 1-[(2S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-[[(3S)-oxolan-3-yl]methyl]piperazin-1-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone.
What is the SMILES notation for IAHKPLOUMBSYJW-DCFHFQCYSA-N?
The canonical SMILES for IAHKPLOUMBSYJW-DCFHFQCYSA-N is COc1nc2ccccc2cc1-c1cnc([C@@H]2CN(C[C@@H]3CCOC3)CCN2C(=O)Cn2c(C(F)(F)F)nc3ccccc32)[nH]1.
What is the InChIKey of IAHKPLOUMBSYJW-DCFHFQCYSA-N?
The InChIKey is IAHKPLOUMBSYJW-DCFHFQCYSA-N. The full InChI is InChI=1S/C32H32F3N7O3/c1-44-30-22(14-21-6-2-3-7-23(21)38-30)25-15-36-29(37-25)27-17-40(16-20-10-13-45-19-20)11-12-41(27)28(43)18-42-26-9-5-4-8-24(26)39-31(42)32(33,34)35/h2-9,14-15,20,27H,10-13,16-19H2,1H3,(H,36,37)/t20-,27-/m0/s1.
What are the key properties of IAHKPLOUMBSYJW-DCFHFQCYSA-N?
IAHKPLOUMBSYJW-DCFHFQCYSA-N has a molecular weight of 619.65 g/mol, XLogP of 4.92, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for IAHKPLOUMBSYJW-DCFHFQCYSA-N is sourced from PubChem (CID 135151521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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