2-amino-4-[3-[6-[4-[(3S)-3-fluoropyrrolidin-1-yl]piperidin-1-yl]-4-(4-prop-2-enoylpiperazin-1-yl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile

C33H40FN9O2S — CID 168833327

IUPAC2-amino-4-[3-[6-[4-[(3S)-3-fluoropyrrolidin-1-yl]piperidin-1-yl]-4-(4-prop-2-enoylpiperazin-1-yl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
SMILESC=CC(=O)N1CCN(c2cc(-c3noc(C4(C)CCCc5sc(N)c(C#N)c54)n3)nc(N3CCC(N4CC[C@H](F)C4)CC3)c2)CC1
InChIInChI=1S/C33H40FN9O2S/c1-3-28(44)42-15-13-40(14-16-42)23-17-25(37-27(18-23)41-11-7-22(8-12-41)43-10-6-21(34)20-43)31-38-32(45-39-31)33(2)9-4-5-26-29(33)24(19-35)30(36)46-26/h3,17-18,21-22H,1,4-16,20,36H2,2H3/t21-,33?/m0/s1
InChIKeyJTNAVVFVEVEYSG-KEDGCLKXSA-N
MW645.81 g/mol
LogP4.14
Rot. Bonds6

About 2-amino-4-[3-[6-[4-[(3S)-3-fluoropyrrolidin-1-yl]piperidin-1-yl]-4-(4-prop-2-enoylpiperazin-1-yl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile

2-amino-4-[3-[6-[4-[(3S)-3-fluoropyrrolidin-1-yl]piperidin-1-yl]-4-(4-prop-2-enoylpiperazin-1-yl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile (PubChem CID 168833327) has the molecular formula C33H40FN9O2S and a molecular weight of 645.81 g/mol. Its IUPAC name is 2-amino-4-[3-[6-[4-[(3S)-3-fluoropyrrolidin-1-yl]piperidin-1-yl]-4-(4-prop-2-enoylpiperazin-1-yl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-[3-[6-[4-[(3S)-3-fluoropyrrolidin-1-yl]piperidin-1-yl]-4-(4-prop-2-enoylpiperazin-1-yl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
PubChem CID168833327
Molecular FormulaC33H40FN9O2S
Molecular Weight645.81 g/mol
Exact Mass645.30
IUPAC Name2-amino-4-[3-[6-[4-[(3S)-3-fluoropyrrolidin-1-yl]piperidin-1-yl]-4-(4-prop-2-enoylpiperazin-1-yl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
SMILESC=CC(=O)N1CCN(c2cc(-c3noc(C4(C)CCCc5sc(N)c(C#N)c54)n3)nc(N3CCC(N4CC[C@H](F)C4)CC3)c2)CC1
InChIInChI=1S/C33H40FN9O2S/c1-3-28(44)42-15-13-40(14-16-42)23-17-25(37-27(18-23)41-11-7-22(8-12-41)43-10-6-21(34)20-43)31-38-32(45-39-31)33(2)9-4-5-26-29(33)24(19-35)30(36)46-26/h3,17-18,21-22H,1,4-16,20,36H2,2H3/t21-,33?/m0/s1
InChIKeyJTNAVVFVEVEYSG-KEDGCLKXSA-N
XLogP4.14
TPSA131.65 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.81
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-amino-4-[3-[6-[4-[(3S)-3-fluoropyrrolidin-1-yl]piperidin-1-yl]-4-(4-prop-2-enoylpiperazin-1-yl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[3-[6-[4-[(3S)-3-fluoropyrrolidin-1-yl]piperidin-1-yl]-4-(4-prop-2-enoylpiperazin-1-yl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile?
The IUPAC name of 2-amino-4-[3-[6-[4-[(3S)-3-fluoropyrrolidin-1-yl]piperidin-1-yl]-4-(4-prop-2-enoylpiperazin-1-yl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile (CID 168833327) is 2-amino-4-[3-[6-[4-[(3S)-3-fluoropyrrolidin-1-yl]piperidin-1-yl]-4-(4-prop-2-enoylpiperazin-1-yl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-[3-[6-[4-[(3S)-3-fluoropyrrolidin-1-yl]piperidin-1-yl]-4-(4-prop-2-enoylpiperazin-1-yl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 2-amino-4-[3-[6-[4-[(3S)-3-fluoropyrrolidin-1-yl]piperidin-1-yl]-4-(4-prop-2-enoylpiperazin-1-yl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile is C=CC(=O)N1CCN(c2cc(-c3noc(C4(C)CCCc5sc(N)c(C#N)c54)n3)nc(N3CCC(N4CC[C@H](F)C4)CC3)c2)CC1.
What is the InChIKey of 2-amino-4-[3-[6-[4-[(3S)-3-fluoropyrrolidin-1-yl]piperidin-1-yl]-4-(4-prop-2-enoylpiperazin-1-yl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile?
The InChIKey is JTNAVVFVEVEYSG-KEDGCLKXSA-N. The full InChI is InChI=1S/C33H40FN9O2S/c1-3-28(44)42-15-13-40(14-16-42)23-17-25(37-27(18-23)41-11-7-22(8-12-41)43-10-6-21(34)20-43)31-38-32(45-39-31)33(2)9-4-5-26-29(33)24(19-35)30(36)46-26/h3,17-18,21-22H,1,4-16,20,36H2,2H3/t21-,33?/m0/s1.
What are the key properties of 2-amino-4-[3-[6-[4-[(3S)-3-fluoropyrrolidin-1-yl]piperidin-1-yl]-4-(4-prop-2-enoylpiperazin-1-yl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile?
2-amino-4-[3-[6-[4-[(3S)-3-fluoropyrrolidin-1-yl]piperidin-1-yl]-4-(4-prop-2-enoylpiperazin-1-yl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile has a molecular weight of 645.81 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[3-[6-[4-[(3S)-3-fluoropyrrolidin-1-yl]piperidin-1-yl]-4-(4-prop-2-enoylpiperazin-1-yl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 168833327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).