2-amino-6,6-difluoro-4-methyl-4-[3-[6-(4-methylpiperazin-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-5,7-dihydro-1-benzothiophene-3-carbonitrile

C29H33F2N9O2S — CID 168833490

IUPAC2-amino-6,6-difluoro-4-methyl-4-[3-[6-(4-methylpiperazin-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-5,7-dihydro-1-benzothiophene-3-carbonitrile
SMILESC=CC(=O)N1CCN(c2cc(-c3noc(C4(C)CC(F)(F)Cc5sc(N)c(C#N)c54)n3)nc(N3CCN(C)CC3)c2)CC1
InChIInChI=1S/C29H33F2N9O2S/c1-4-23(41)40-11-9-38(10-12-40)18-13-20(34-22(14-18)39-7-5-37(3)6-8-39)26-35-27(42-36-26)28(2)17-29(30,31)15-21-24(28)19(16-32)25(33)43-21/h4,13-14H,1,5-12,15,17,33H2,2-3H3
InChIKeyJWOPFLIDTBZNGR-UHFFFAOYSA-N
MW609.71 g/mol
LogP3.12
Rot. Bonds5

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

2-amino-6,6-difluoro-4-methyl-4-[3-[6-(4-methylpiperazin-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-5,7-dihydro-1-benzothiophene-3-carbonitrile (PubChem CID 168833490) has the molecular formula C29H33F2N9O2S and a molecular weight of 609.71 g/mol. Its IUPAC name is 2-amino-6,6-difluoro-4-methyl-4-[3-[6-(4-methylpiperazin-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-5,7-dihydro-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-6,6-difluoro-4-methyl-4-[3-[6-(4-methylpiperazin-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-5,7-dihydro-1-benzothiophene-3-carbonitrile
PubChem CID168833490
Molecular FormulaC29H33F2N9O2S
Molecular Weight609.71 g/mol
Exact Mass609.24
IUPAC Name2-amino-6,6-difluoro-4-methyl-4-[3-[6-(4-methylpiperazin-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-5,7-dihydro-1-benzothiophene-3-carbonitrile
SMILESC=CC(=O)N1CCN(c2cc(-c3noc(C4(C)CC(F)(F)Cc5sc(N)c(C#N)c54)n3)nc(N3CCN(C)CC3)c2)CC1
InChIInChI=1S/C29H33F2N9O2S/c1-4-23(41)40-11-9-38(10-12-40)18-13-20(34-22(14-18)39-7-5-37(3)6-8-39)26-35-27(42-36-26)28(2)17-29(30,31)15-21-24(28)19(16-32)25(33)43-21/h4,13-14H,1,5-12,15,17,33H2,2-3H3
InChIKeyJWOPFLIDTBZNGR-UHFFFAOYSA-N
XLogP3.12
TPSA131.65 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.71
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6,6-difluoro-4-methyl-4-[3-[6-(4-methylpiperazin-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-5,7-dihydro-1-benzothiophene-3-carbonitrile?
The IUPAC name of 2-amino-6,6-difluoro-4-methyl-4-[3-[6-(4-methylpiperazin-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-5,7-dihydro-1-benzothiophene-3-carbonitrile (CID 168833490) is 2-amino-6,6-difluoro-4-methyl-4-[3-[6-(4-methylpiperazin-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-5,7-dihydro-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 2-amino-6,6-difluoro-4-methyl-4-[3-[6-(4-methylpiperazin-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-5,7-dihydro-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 2-amino-6,6-difluoro-4-methyl-4-[3-[6-(4-methylpiperazin-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-5,7-dihydro-1-benzothiophene-3-carbonitrile is C=CC(=O)N1CCN(c2cc(-c3noc(C4(C)CC(F)(F)Cc5sc(N)c(C#N)c54)n3)nc(N3CCN(C)CC3)c2)CC1.
What is the InChIKey of 2-amino-6,6-difluoro-4-methyl-4-[3-[6-(4-methylpiperazin-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-5,7-dihydro-1-benzothiophene-3-carbonitrile?
The InChIKey is JWOPFLIDTBZNGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F2N9O2S/c1-4-23(41)40-11-9-38(10-12-40)18-13-20(34-22(14-18)39-7-5-37(3)6-8-39)26-35-27(42-36-26)28(2)17-29(30,31)15-21-24(28)19(16-32)25(33)43-21/h4,13-14H,1,5-12,15,17,33H2,2-3H3.
What are the key properties of 2-amino-6,6-difluoro-4-methyl-4-[3-[6-(4-methylpiperazin-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-5,7-dihydro-1-benzothiophene-3-carbonitrile?
2-amino-6,6-difluoro-4-methyl-4-[3-[6-(4-methylpiperazin-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-5,7-dihydro-1-benzothiophene-3-carbonitrile has a molecular weight of 609.71 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6,6-difluoro-4-methyl-4-[3-[6-(4-methylpiperazin-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-5,7-dihydro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 168833490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).